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

• ChemBase编号: 443992
• 分子式: C19H15FN6
• 平均质量: 346.3610032
• 单一同位素质量: 346.13422273
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNc1nc(c2c(F)cccc2)cnn1
• Canonical SMILES: Fc1ccccc1c1cnnc(n1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C19H15FN6/c20-16-9-5-4-8-15(16)17-12-23-26-19(24-17)21-10-14-11-22-25-18(14)13-6-2-1-3-7-13/h1-9,11-12H,10H2,(H,22,25)(H,21,24,26)
• InChIKey: KWZZPTPACGZBAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.621861
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4589033
• LogD (pH = 7.4): 3.4590359
• Log P: 3.4590402
• 摩尔折射率: 100.7702 cm^3
• 极化性: 38.603012 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 3.42
• LOG S: -4.97
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5