1-(cyclopropylmethyl)-N-methyl-5-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 325166
• Molecular Formular: C23H28N6O2S
• Molecular Mass: 452.57242
• Monoisotopic Mass: 452.19944517
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)Cc1cn(cc1)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C
• InChI: InChI=1S/C23H28N6O2S/c1-26-7-5-17(10-26)9-21(30)28-8-6-20-19(13-28)22(25-29(20)11-16-3-4-16)23(31)27(2)12-18-14-32-15-24-18/h5,7,10,14-16H,3-4,6,8-9,11-13H2,1-2H3
• InChIKey: IZQADZBLBFZKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-N-methyl-5-[2-(1-methyl-1H-pyrrol-3-yl)acetyl]-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropylmethyl)-N-methyl-5-[2-(1-methylpyrrol-3-yl)acetyl]-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(cyclopropylmethyl)-N-methyl-5-[(1-methyl-1H-pyrrol-3-yl)acetyl]-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3674988
• LogD (pH = 7.4): 1.3676411
• Log P: 1.367643
• Molar Refractivity: 135.1908 cm^3
• Polarizability: 46.379288 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.05
• LOG S: -4.51
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 7