1-[(4-chlorophenyl)methyl]-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 494604
• 分子式: C15H16ClN7O
• 平均质量: 345.78684
• 单一同位素质量: 345.11048585
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C15H16ClN7O/c1-9(14-18-10(2)19-21-14)17-15(24)13-8-23(22-20-13)7-11-3-5-12(16)6-4-11/h3-6,8-9H,7H2,1-2H3,(H,17,24)(H,18,19,21)
• InChIKey: VPUOCNGIICIZKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.02573
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0956492
• LogD (pH = 7.4): 2.0861864
• Log P: 2.0960615
• 摩尔折射率: 102.2583 cm^3
• 极化性: 33.381947 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.08
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5