5-(2-cyclopentylacetyl)-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: 826168
• 分子式: C23H31N5O2S
• 平均质量: 441.58954
• 单一同位素质量: 441.21984626
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C2)C(=O)CC1CCCC1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)N(Cc1cscn1)C)CC1CCCC1
• InChI: InChI=1S/C23H31N5O2S/c1-26(12-18-14-31-15-24-18)23(30)22-19-13-27(21(29)10-16-4-2-3-5-16)9-8-20(19)28(25-22)11-17-6-7-17/h14-17H,2-13H2,1H3
• InChIKey: XIDVLWSMAGPSAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-cyclopentylacetyl)-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-cyclopentylacetyl)-1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(cyclopentylacetyl)-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): 2.0871334
• LogD (pH = 7.4): 2.0872762
• Log P: 2.087278
• 摩尔折射率: 131.9897 cm^3
• 极化性: 45.791153 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: 1.33
• LOG S: -4.59
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7