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

• ChemBase编号: 326061
• 分子式: C18H18ClN7O
• 平均质量: 383.83482
• 单一同位素质量: 383.12613591
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H18ClN7O/c19-15-3-1-14(2-4-15)12-26-13-16(22-23-26)18(27)25-9-7-24(8-10-25)17-11-20-5-6-21-17/h1-6,11,13H,7-10,12H2
• InChIKey: QKIQFMQBOUQBMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9298352
• LogD (pH = 7.4): 1.9299417
• Log P: 1.9299431
• 摩尔折射率: 113.7839 cm^3
• 极化性: 37.965607 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: 0.5
• LOG S: -4.12
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4