1-(5-chloropyridin-2-yl)-4-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperazine

• ChemBase编号: 518665
• 分子式: C20H18ClF3N6O
• 平均质量: 450.8447296
• 单一同位素质量: 450.11827157
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H18ClF3N6O/c21-15-5-6-18(25-11-15)28-7-9-29(10-8-28)19(31)17-13-30(27-26-17)12-14-3-1-2-4-16(14)20(22,23)24/h1-6,11,13H,7-10,12H2
• InChIKey: GJBMTMPICZLGKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-(1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carbonyl)piperazine
• 别名: 1-(5-chloro-2-pyridinyl)-4-({1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}carbonyl)piperazine

理论计算性质

Provided by Chembridge

• Log P: 2.23
• LOG S: -6.11
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 121.9145 cm^3
• 极化性: 40.0348 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9932525
• LogD (pH = 7.4): 4.025042
• Log P: 4.025464