3-(dimethyl-1H-1,2,4-triazol-1-yl)-N,2-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide

• ChemBase编号: 461947
• 分子式: C15H25N7O
• 平均质量: 319.4053
• 单一同位素质量: 319.21205846
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)C(Cn1nc(nc1C)C)C)C
• Canonical SMILES: O=C(C(Cn1nc(nc1C)C)C)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C15H25N7O/c1-10(2)21-9-16-18-14(21)8-20(6)15(23)11(3)7-22-13(5)17-12(4)19-22/h9-11H,7-8H2,1-6H3
• InChIKey: BQKBUEHZDCHNPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-N,2-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,2-dimethylpropanamide
• 别名: 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,2-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.056386113
• LogD (pH = 7.4): -0.055348966
• Log P: -0.05533573
• 摩尔折射率: 101.3494 cm^3
• 极化性: 33.05106 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.44
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6