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

• ChemBase编号: 603680
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c12c(nn(c1CCC(C2)N1CCCCCC1)C)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCCCCC1)C)NCc1cccs1
• InChI: InChI=1S/C20H28N4OS/c1-23-18-9-8-15(24-10-4-2-3-5-11-24)13-17(18)19(22-23)20(25)21-14-16-7-6-12-26-16/h6-7,12,15H,2-5,8-11,13-14H2,1H3,(H,21,25)
• InChIKey: HLBIISUCORJADQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.125907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.06710793
• LogD (pH = 7.4): 1.590258
• Log P: 3.3319378
• 摩尔折射率: 117.72 cm^3
• 极化性: 40.158543 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: 4.01
• LOG S: -5.52
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4