N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 502263
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(C(c1nccs1)C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CCCC2)C)C(c1nccs1)C
• InChI: InChI=1S/C15H20N4OS/c1-10(14-16-8-9-21-14)18(2)15(20)13-11-6-4-5-7-12(11)19(3)17-13/h8-10H,4-7H2,1-3H3
• InChIKey: BNNNVZMWMNIMDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N,1-dimethyl-N-[1-(1,3-thiazol-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.326323
• LogD (pH = 7.4): 2.3264909
• Log P: 2.326493
• 摩尔折射率: 94.6168 cm^3
• 极化性: 31.152365 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.83
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3