N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase编号: 332641
• 分子式: C21H16F4N6
• 平均质量: 428.3855528
• 单一同位素质量: 428.13725742
• SMILES: n1(ncc(c1)CN(c1nc(c2cc(C(F)(F)F)ccc2)cnn1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(c1nncc(n1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H16F4N6/c1-30(12-14-10-27-31(13-14)18-7-5-17(22)6-8-18)20-28-19(11-26-29-20)15-3-2-4-16(9-15)21(23,24)25/h2-11,13H,12H2,1H3
• InChIKey: HXGMMBQEPMCHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.720593
• LogD (pH = 7.4): 4.7207117
• Log P: 4.720713
• 摩尔折射率: 110.8888 cm^3
• 极化性: 40.75746 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.97
• LOG S: -6.99
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5