5-(4-chlorobenzoyl)-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: 549661
• 分子式: C23H24ClN5O2S
• 平均质量: 469.98696
• 单一同位素质量: 469.13392371
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)c1ccc(cc1)Cl)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1ncsc1)C
• InChI: InChI=1S/C23H24ClN5O2S/c1-27(11-18-13-32-14-25-18)23(31)21-19-12-28(22(30)16-4-6-17(24)7-5-16)9-8-20(19)29(26-21)10-15-2-3-15/h4-7,13-15H,2-3,8-12H2,1H3
• InChIKey: COWPEYHEQPLONT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorobenzoyl)-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-(4-chlorobenzoyl)-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(4-chlorobenzoyl)-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): 2.6878178
• LogD (pH = 7.4): 2.6879601
• Log P: 2.687962
• 摩尔折射率: 136.2887 cm^3
• 极化性: 46.75142 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -5.17
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6