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

• ChemBase编号: 356797
• 分子式: C21H19F4N5O
• 平均质量: 433.4020728
• 单一同位素质量: 433.15257313
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H19F4N5O/c22-18-7-2-1-4-15(18)13-30-14-19(26-27-30)20(31)29-10-8-28(9-11-29)17-6-3-5-16(12-17)21(23,24)25/h1-7,12,14H,8-11,13H2
• InChIKey: XSWKEVUBSGFVCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.186847
• LogD (pH = 7.4): 4.18733
• Log P: 4.187336
• 摩尔折射率: 119.1695 cm^3
• 极化性: 38.700012 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: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -6.03
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4