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

• ChemBase ID: 553261
• Molecular Formular: C25H30N6O2S
• Molecular Mass: 478.6097
• Monoisotopic Mass: 478.21509523
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)c1cc(N(C)C)ccc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CN(c1cccc(c1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C)C
• InChI: InChI=1S/C25H30N6O2S/c1-28(2)20-6-4-5-18(11-20)24(32)30-10-9-22-21(14-30)23(27-31(22)12-17-7-8-17)25(33)29(3)13-19-15-34-16-26-19/h4-6,11,15-17H,7-10,12-14H2,1-3H3
• InChIKey: NCDIMJKZLIEIDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.184553
• LogD (pH = 7.4): 2.191867
• Log P: 2.1919613
• Molar Refractivity: 145.9125 cm^3
• Polarizability: 49.661346 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.15
• LOG S: -5.17
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 6