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

• ChemBase编号: 717714
• 分子式: C25H28N6O3S
• 平均质量: 492.59322
• 单一同位素质量: 492.19435979
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)c1ccc(NC(=O)C)cc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C25H28N6O3S/c1-16(32)27-19-7-5-18(6-8-19)24(33)30-10-9-22-21(13-30)23(28-31(22)11-17-3-4-17)25(34)29(2)12-20-14-35-15-26-20/h5-8,14-15,17H,3-4,9-13H2,1-2H3,(H,27,32)
• InChIKey: BQEGMRGQRWXAFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(4-acetamidobenzoyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(4-acetamidobenzoyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[4-(acetylamino)benzoyl]-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.755509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3214835
• LogD (pH = 7.4): 1.3216257
• Log P: 1.3216277
• 摩尔折射率: 146.3469 cm^3
• 极化性: 49.75482 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.17
• LOG S: -5.64
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 7