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

• ChemBase编号: 329135
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C(=O)c1c(OC)cccc1)C2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1ccccc1C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C24H27N5O3S/c1-27(12-17-14-33-15-25-17)24(31)22-19-13-28(23(30)18-5-3-4-6-21(18)32-2)10-9-20(19)29(26-22)11-16-7-8-16/h3-6,14-16H,7-13H2,1-2H3
• InChIKey: ZAFIWHOCYTWEJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(2-methoxybenzoyl)-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-(2-methoxybenzoyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-5-(2-methoxybenzoyl)-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): 1.9261019
• LogD (pH = 7.4): 1.9262443
• Log P: 1.9262462
• 摩尔折射率: 137.9471 cm^3
• 极化性: 47.38001 Å^3
• 极化表面积: 80.56 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: 0
• Log P: 1.9
• LOG S: -4.47
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6