1-methyl-3-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 723164
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C20H27N3OS/c1-22-18-10-3-2-9-17(18)19(21-22)20(24)23-13-5-4-7-15(23)11-12-16-8-6-14-25-16/h6,8,14-15H,2-5,7,9-13H2,1H3
• InChIKey: RYQYIXYSISVSNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 1-methyl-3-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydroindazole
• 别名: 1-methyl-3-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.582011
• LogD (pH = 7.4): 4.582014
• Log P: 4.582014
• 摩尔折射率: 113.7996 cm^3
• 极化性: 38.63107 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.42
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4