5-chloro-2-(4-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 697270
• 分子式: C17H18ClN7
• 平均质量: 355.82472
• 单一同位素质量: 355.13122129
• SMILES: c1(N2CCN(Cc3ccc(n4ncnc4)cc3)CC2)ncc(cn1)Cl
• Canonical SMILES: Clc1cnc(nc1)N1CCN(CC1)Cc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C17H18ClN7/c18-15-9-20-17(21-10-15)24-7-5-23(6-8-24)11-14-1-3-16(4-2-14)25-13-19-12-22-25/h1-4,9-10,12-13H,5-8,11H2
• InChIKey: WPCGHPFLFJQQRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-(4-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 5-chloro-2-(4-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}piperazin-1-yl)pyrimidine
• 别名: 5-chloro-2-{4-[4-(1H-1,2,4-triazol-1-yl)benzyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4843537
• LogD (pH = 7.4): 2.0934875
• Log P: 2.4115016
• 摩尔折射率: 100.1002 cm^3
• 极化性: 37.359108 Å^3
• 极化表面积: 62.97 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: 1.9
• LOG S: -2.41
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4