{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl})amine

• ChemBase编号: 518368
• 分子式: C15H16F2N6S
• 平均质量: 350.3895464
• 单一同位素质量: 350.11252198
• SMILES: n1(c(nnc1)SCCNCc1c(c2c(cc(cc2)F)F)n[nH]c1)C
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CNCCSc1nncn1C
• InChI: InChI=1S/C15H16F2N6S/c1-23-9-20-22-15(23)24-5-4-18-7-10-8-19-21-14(10)12-3-2-11(16)6-13(12)17/h2-3,6,8-9,18H,4-5,7H2,1H3,(H,19,21)
• InChIKey: ZAXGECNCLGVHTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.182612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9127847
• LogD (pH = 7.4): 0.5111541
• Log P: 2.153515
• 摩尔折射率: 92.7825 cm^3
• 极化性: 34.84941 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -3.98
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7