5-(cyclopentylamino)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 749753
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(c2c(n(n1)C)CCC(C2)NC1CCCC1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NC1CCCC1)C)NCc1cccs1
• InChI: InChI=1S/C19H26N4OS/c1-23-17-9-8-14(21-13-5-2-3-6-13)11-16(17)18(22-23)19(24)20-12-15-7-4-10-25-15/h4,7,10,13-14,21H,2-3,5-6,8-9,11-12H2,1H3,(H,20,24)
• InChIKey: WQUIEVLIQNKNJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclopentylamino)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(cyclopentylamino)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(cyclopentylamino)-1-methyl-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.126113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.21091259
• LogD (pH = 7.4): 0.48303205
• Log P: 3.0086567
• 摩尔折射率: 112.0955 cm^3
• 极化性: 38.320255 Å^3
• 极化表面积: 58.95 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: 4
• 质子供体: 2
• Log P: 3.1
• LOG S: -5.09
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5