N-[(4-methylphenyl)(thiophen-2-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 705631
• 分子式: C21H18N4OS
• 平均质量: 374.45882
• 单一同位素质量: 374.12013222
• SMILES: n1(cnnc1)c1ccc(C(=O)NC(c2sccc2)c2ccc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)C(c1cccs1)NC(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C21H18N4OS/c1-15-4-6-16(7-5-15)20(19-3-2-12-27-19)24-21(26)17-8-10-18(11-9-17)25-13-22-23-14-25/h2-14,20H,1H3,(H,24,26)
• InChIKey: CAXQNCVAWUYYGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)(thiophen-2-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(4-methylphenyl)(thiophen-2-yl)methyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(4-methylphenyl)(2-thienyl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.337098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.785155
• LogD (pH = 7.4): 3.7852893
• Log P: 3.785291
• 摩尔折射率: 119.0242 cm^3
• 极化性: 40.80323 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.5
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5