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

• ChemBase编号: 313887
• 分子式: C25H27N7O2S
• 平均质量: 489.59258
• 单一同位素质量: 489.19469414
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)Cn1cnc2c1cccc2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C)Cn1cnc2c1cccc2
• InChI: InChI=1S/C25H27N7O2S/c1-29(11-18-14-35-16-27-18)25(34)24-19-12-30(9-8-21(19)32(28-24)10-17-6-7-17)23(33)13-31-15-26-20-4-2-3-5-22(20)31/h2-5,14-17H,6-13H2,1H3
• InChIKey: QVOHBHMOZDXYFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(1,3-benzodiazol-1-yl)acetyl]-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylacetyl)-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1387242
• LogD (pH = 7.4): 1.4088367
• Log P: 1.414252
• 摩尔折射率: 144.1195 cm^3
• 极化性: 51.1953 Å^3
• 极化表面积: 89.15 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: 7
• 质子供体: 0
• Log P: 1.1
• LOG S: -4.49
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 7