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

• ChemBase编号: 332546
• 分子式: C19H20ClN5OS
• 平均质量: 401.913
• 单一同位素质量: 401.10770897
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H20ClN5OS/c20-16-5-3-15(4-6-16)12-25-14-18(21-22-25)19(26)24-9-7-23(8-10-24)13-17-2-1-11-27-17/h1-6,11,14H,7-10,12-13H2
• InChIKey: ZAJPGBDRDLRIOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.37779
• LogD (pH = 7.4): 3.4520292
• Log P: 3.5170646
• 摩尔折射率: 118.7882 cm^3
• 极化性: 40.61027 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.97
• LOG S: -3.7
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5