N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 329438
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CCCC2)C)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H19N5O2/c1-21(10-11-7-8-13-14(9-11)20-24-19-13)17(23)16-12-5-3-4-6-15(12)22(2)18-16/h7-9H,3-6,10H2,1-2H3
• InChIKey: FNDNYUAQBXKTDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3757894
• LogD (pH = 7.4): 2.3757923
• Log P: 2.3757923
• 摩尔折射率: 101.6643 cm^3
• 极化性: 34.148247 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.53
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3