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

• ChemBase编号: 792883
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c12c(nn(c1CCC(C2)N(C)C)C)C(=O)NCc1sccc1
• Canonical SMILES: CN(C1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1)C
• InChI: InChI=1S/C16H22N4OS/c1-19(2)11-6-7-14-13(9-11)15(18-20(14)3)16(21)17-10-12-5-4-8-22-12/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,17,21)
• InChIKey: JNHANMNKZWJENK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.12592
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1002536
• LogD (pH = 7.4): 0.5442099
• Log P: 2.037003
• 摩尔折射率: 100.977 cm^3
• 极化性: 33.530704 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: 2.16
• LOG S: -4.03
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3