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

• ChemBase编号: 648742
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c12c(nn(c1CCC(C2)N1CCCC1)C)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCCC1)C)NCc1cccs1
• InChI: InChI=1S/C18H24N4OS/c1-21-16-7-6-13(22-8-2-3-9-22)11-15(16)17(20-21)18(23)19-12-14-5-4-10-24-14/h4-5,10,13H,2-3,6-9,11-12H2,1H3,(H,19,23)
• InChIKey: OGBCNDZFOOJYSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.125904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.64012694
• LogD (pH = 7.4): 1.0376135
• Log P: 2.4428003
• 摩尔折射率: 108.518 cm^3
• 极化性: 36.482716 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.45
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4