N-(4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}phenyl)cyclopropanecarboxamide

• ChemBase编号: 610887
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1c([nH]nc1CCc1ccccc1)Cc1ccc(NC(=O)C2CC2)cc1
• Canonical SMILES: O=C(C1CC1)Nc1ccc(cc1)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H22N4O/c26-21(17-9-10-17)22-18-11-6-16(7-12-18)14-20-23-19(24-25-20)13-8-15-4-2-1-3-5-15/h1-7,11-12,17H,8-10,13-14H2,(H,22,26)(H,23,24,25)
• InChIKey: JRBPDVZYEGEZFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}phenyl)cyclopropanecarboxamide
• IUPAC传统名: N-(4-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}phenyl)cyclopropanecarboxamide
• 别名: N-(4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}phenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.206088
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4349294
• LogD (pH = 7.4): 4.4346914
• Log P: 4.435356
• 摩尔折射率: 104.2916 cm^3
• 极化性: 38.562267 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.05
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7