1-methyl-5-[(2-methylpropyl)amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 443058
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(C)C)C(=O)NCc1sccc1
• Canonical SMILES: CC(CNC1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1)C
• InChI: InChI=1S/C18H26N4OS/c1-12(2)10-19-13-6-7-16-15(9-13)17(21-22(16)3)18(23)20-11-14-5-4-8-24-14/h4-5,8,12-13,19H,6-7,9-11H2,1-3H3,(H,20,23)
• InChIKey: XROXEOOKKUPJOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1261215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3225333
• LogD (pH = 7.4): 0.3526597
• Log P: 2.8982582
• 摩尔折射率: 109.4265 cm^3
• 极化性: 37.205437 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.96
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5