1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase编号: 456348
• 分子式: C19H21ClN6OS
• 平均质量: 416.92764
• 单一同位素质量: 416.118608
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H21ClN6OS/c1-14-21-16(13-28-14)11-24-6-8-25(9-7-24)19(27)18-12-26(23-22-18)10-15-4-2-3-5-17(15)20/h2-5,12-13H,6-11H2,1H3
• InChIKey: JFBYNNULOWWZSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3315217
• LogD (pH = 7.4): 2.4655066
• Log P: 2.4675126
• 摩尔折射率: 121.0252 cm^3
• 极化性: 41.523617 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.95
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5