5-[2-(2-chlorophenyl)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: 707292
• 分子式: C24H26ClN5O2S
• 平均质量: 484.01354
• 单一同位素质量: 483.14957378
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)Cc1c(Cl)cccc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C)Cc1ccccc1Cl
• InChI: InChI=1S/C24H26ClN5O2S/c1-28(12-18-14-33-15-26-18)24(32)23-19-13-29(22(31)10-17-4-2-3-5-20(17)25)9-8-21(19)30(27-23)11-16-6-7-16/h2-5,14-16H,6-13H2,1H3
• InChIKey: PSXFDFGCSVFJSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-chlorophenyl)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-(2-chlorophenyl)acetyl]-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(2-chlorophenyl)acetyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6679833
• LogD (pH = 7.4): 2.6681256
• Log P: 2.6681275
• 摩尔折射率: 140.3401 cm^3
• 极化性: 48.78983 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.08
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7