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

• ChemBase编号: 386073
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)NCc1nc(on1)Cc1sccc1
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C17H19N5O2S/c1-22-16(12-6-2-3-7-13(12)20-22)17(23)18-10-14-19-15(24-21-14)9-11-5-4-8-25-11/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,18,23)
• InChIKey: LLARPAXOAIYSPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.643969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4459245
• LogD (pH = 7.4): 2.4460003
• Log P: 2.4460013
• 摩尔折射率: 106.6643 cm^3
• 极化性: 34.86992 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.04
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5