1-methyl-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 317603
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCc1nc(on1)c1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CCCC2)C)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C16H17N5O2S/c1-21-11-6-3-2-5-10(11)14(19-21)15(22)17-9-13-18-16(23-20-13)12-7-4-8-24-12/h4,7-8H,2-3,5-6,9H2,1H3,(H,17,22)
• InChIKey: QQXHGYHNWWADLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.899567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5232756
• LogD (pH = 7.4): 2.5232787
• Log P: 2.5232787
• 摩尔折射率: 112.8091 cm^3
• 极化性: 33.801014 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.22
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4