N-[4-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide

• ChemBase编号: 761964
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: n1c(n(nc1C1CC1)c1ccccc1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C19H18N4O/c1-13(24)20-16-11-9-15(10-12-16)19-21-18(14-7-8-14)22-23(19)17-5-3-2-4-6-17/h2-6,9-12,14H,7-8H2,1H3,(H,20,24)
• InChIKey: BNKZNURBXIELBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide
• IUPAC传统名: N-[4-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)phenyl]acetamide
• 别名: N-[4-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.90818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.933359
• LogD (pH = 7.4): 3.9333842
• Log P: 3.9333847
• 摩尔折射率: 105.582 cm^3
• 极化性: 36.40127 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.68
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4