5-(4-fluorophenyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 506981
• 分子式: C17H15FN4S
• 平均质量: 326.3912032
• 单一同位素质量: 326.10014572
• SMILES: n1c(nncc1c1ccc(cc1)F)NCc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CNc1nncc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C17H15FN4S/c1-23-15-8-2-12(3-9-15)10-19-17-21-16(11-20-22-17)13-4-6-14(18)7-5-13/h2-9,11H,10H2,1H3,(H,19,21,22)
• InChIKey: HIUGZSGMYPKZQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-fluorophenyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-1,2,4-triazin-3-amine
• 别名: 5-(4-fluorophenyl)-N-[4-(methylthio)benzyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 12.899222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7498624
• LogD (pH = 7.4): 3.7499945
• Log P: 3.7499976
• 摩尔折射率: 95.0775 cm^3
• 极化性: 35.713398 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.33
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4