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

• ChemBase编号: 485728
• 分子式: C19H18ClN5O2S
• 平均质量: 415.89652
• 单一同位素质量: 415.08697352
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C19H18ClN5O2S/c20-15-5-3-14(4-6-15)12-25-13-16(21-22-25)18(26)23-7-9-24(10-8-23)19(27)17-2-1-11-28-17/h1-6,11,13H,7-10,12H2
• InChIKey: MXFXQPWQJHBUCL-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-(thiophene-2-carbonyl)piperazine
• IUPAC传统名: 1-{1-[(4-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(thiophene-2-carbonyl)piperazine
• 别名: 1-{[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(2-thienylcarbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.87366
• LogD (pH = 7.4): 2.8736603
• Log P: 2.8736603
• 摩尔折射率: 119.1173 cm^3
• 极化性: 40.164604 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -4.38
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4