5-(2-benzyl-1,3-thiazole-4-carbonyl)-N-cyclopentyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 816481
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: c12c(nn(c1CCN(C(=O)c1nc(sc1)Cc1ccccc1)C2)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1csc(n1)Cc1ccccc1)N1CCc2c(C1)c(nn2C)C(=O)NC1CCCC1
• InChI: InChI=1S/C24H27N5O2S/c1-28-20-11-12-29(14-18(20)22(27-28)23(30)25-17-9-5-6-10-17)24(31)19-15-32-21(26-19)13-16-7-3-2-4-8-16/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H,25,30)
• InChIKey: YNHBGDCQHMCOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-benzyl-1,3-thiazole-4-carbonyl)-N-cyclopentyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2-benzyl-1,3-thiazole-4-carbonyl)-N-cyclopentyl-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-N-cyclopentyl-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.112358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.971674
• LogD (pH = 7.4): 2.9716756
• Log P: 2.9716759
• 摩尔折射率: 135.7586 cm^3
• 极化性: 46.61107 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -6.1
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5