4-[1-({5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)ethyl]hepta-1,6-dien-4-ol

• ChemBase编号: 505104
• 分子式: C19H21F3N4O
• 平均质量: 378.3914496
• 单一同位素质量: 378.16674597
• SMILES: c1(nc(c2cc(C(F)(F)F)ccc2)cnn1)NC(C(O)(CC=C)CC=C)C
• Canonical SMILES: C=CCC(C(Nc1nncc(n1)c1cccc(c1)C(F)(F)F)C)(CC=C)O
• InChI: InChI=1S/C19H21F3N4O/c1-4-9-18(27,10-5-2)13(3)24-17-25-16(12-23-26-17)14-7-6-8-15(11-14)19(20,21)22/h4-8,11-13,27H,1-2,9-10H2,3H3,(H,24,25,26)
• InChIKey: GYLBXWJFLPZUSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)ethyl]hepta-1,6-dien-4-ol
• IUPAC传统名: 4-[1-({5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)ethyl]hepta-1,6-dien-4-ol
• 别名: 4-[1-({5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-yl}amino)ethyl]-1,6-heptadien-4-ol

理论计算性质

JChem

• Acid pKa: 12.195185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8821826
• LogD (pH = 7.4): 3.8822768
• Log P: 3.8822846
• 摩尔折射率: 101.5696 cm^3
• 极化性: 37.418415 Å^3
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.22
• LOG S: -5.41
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 8