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

• ChemBase编号: 407893
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(nc(c2ccc(cc2)F)cnn1)NC(C(O)(CC=C)CC=C)C
• Canonical SMILES: C=CCC(C(Nc1nncc(n1)c1ccc(cc1)F)C)(CC=C)O
• InChI: InChI=1S/C18H21FN4O/c1-4-10-18(24,11-5-2)13(3)21-17-22-16(12-20-23-17)14-6-8-15(19)9-7-14/h4-9,12-13,24H,1-2,10-11H2,3H3,(H,21,22,23)
• InChIKey: NNJPIHRIXXNDPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.202434
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1470075
• LogD (pH = 7.4): 3.14713
• Log P: 3.147138
• 摩尔折射率: 95.8123 cm^3
• 极化性: 36.105732 Å^3
• 极化表面积: 70.93 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.32
• 极化表面积: 70.93 Å^2