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

• ChemBase编号: 769139
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)c1cc(ccc1)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C24H27N5O2S/c1-16-4-3-5-18(10-16)23(30)28-9-8-21-20(13-28)22(26-29(21)11-17-6-7-17)24(31)27(2)12-19-14-32-15-25-19/h3-5,10,14-15,17H,6-9,11-13H2,1-2H3
• InChIKey: GYPAPMCWRYRZKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-N-methyl-5-(3-methylbenzoyl)-N-(1,3-thiazol-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(cyclopropylmethyl)-N-methyl-5-(3-methylbenzoyl)-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(cyclopropylmethyl)-N-methyl-5-(3-methylbenzoyl)-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): 2.5971944
• LogD (pH = 7.4): 2.597337
• Log P: 2.5973387
• 摩尔折射率: 136.5251 cm^3
• 极化性: 46.598774 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: 2.18
• LOG S: -5.0
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6