N,N-dimethyl-4-[3-(4H-1,2,4-triazol-4-yl)phenyl]benzamide

• ChemBase编号: 713071
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: n1(c2cc(c3ccc(C(=O)N(C)C)cc3)ccc2)cnnc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1cccc(c1)n1cnnc1)C
• InChI: InChI=1S/C17H16N4O/c1-20(2)17(22)14-8-6-13(7-9-14)15-4-3-5-16(10-15)21-11-18-19-12-21/h3-12H,1-2H3
• InChIKey: FAOZJPKHISYXBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[3-(4H-1,2,4-triazol-4-yl)phenyl]benzamide
• IUPAC传统名: N,N-dimethyl-4-[3-(1,2,4-triazol-4-yl)phenyl]benzamide
• 别名: N,N-dimethyl-3'-(4H-1,2,4-triazol-4-yl)biphenyl-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7210405
• LogD (pH = 7.4): 1.7211747
• Log P: 1.7211764
• 摩尔折射率: 98.2306 cm^3
• 极化性: 34.02309 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: 1.19
• LOG S: -2.35
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3