5-(4-fluorophenyl)-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-1,2,4-triazin-3-amine

• ChemBase编号: 826500
• 分子式: C14H14FN7S
• 平均质量: 331.3712632
• 单一同位素质量: 331.1015427
• SMILES: n1c([nH]nc1C)SCCNc1nc(c2ccc(cc2)F)cnn1
• Canonical SMILES: Fc1ccc(cc1)c1cnnc(n1)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C14H14FN7S/c1-9-18-14(22-20-9)23-7-6-16-13-19-12(8-17-21-13)10-2-4-11(15)5-3-10/h2-5,8H,6-7H2,1H3,(H,16,19,21)(H,18,20,22)
• InChIKey: KYCMUKHVKMKEMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.357572
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2937448
• LogD (pH = 7.4): 2.2504108
• Log P: 2.2944942
• 摩尔折射率: 91.7163 cm^3
• 极化性: 33.46179 Å^3
• 极化表面积: 92.27 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: 2
• Log P: 2.93
• LOG S: -4.76
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 6