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

• ChemBase ID: 419614
• Molecular Formular: C25H29N5O3S
• Molecular Mass: 479.59446
• Monoisotopic Mass: 479.19911081
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)COc1ccc(cc1)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C25H29N5O3S/c1-17-3-7-20(8-4-17)33-14-23(31)29-10-9-22-21(13-29)24(27-30(22)11-18-5-6-18)25(32)28(2)12-19-15-34-16-26-19/h3-4,7-8,15-16,18H,5-6,9-14H2,1-2H3
• InChIKey: LXJDOISORPYALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.538342
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2599237
• LogD (pH = 7.4): 2.260066
• Log P: 2.260068
• Molar Refractivity: 141.8167 cm^3
• Polarizability: 49.34905 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.92
• LOG S: -4.36
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 8