4-(3-methoxyphenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase编号: 565196
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1ccc(c2cc(OC)ccc2)cc1)C
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C19H20N4O2/c1-12(18-21-13(2)22-23-18)20-19(24)15-9-7-14(8-10-15)16-5-4-6-17(11-16)25-3/h4-12H,1-3H3,(H,20,24)(H,21,22,23)
• InChIKey: WKQJYWLSSBLQAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methoxyphenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 4-(3-methoxyphenyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 3'-methoxy-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]biphenyl-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.027063
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0400078
• LogD (pH = 7.4): 3.0305753
• Log P: 3.0404215
• 摩尔折射率: 97.5519 cm^3
• 极化性: 37.5864 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.42
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5