N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 479028
• 分子式: C20H17FN6OS
• 平均质量: 408.4519832
• 单一同位素质量: 408.11685841
• SMILES: n1(c(nnc1CNC(=O)c1c(n2nccc2)cccc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C20H17FN6OS/c1-29-20-25-24-18(27(20)15-9-7-14(21)8-10-15)13-22-19(28)16-5-2-3-6-17(16)26-12-4-11-23-26/h2-12H,13H2,1H3,(H,22,28)
• InChIKey: AYVMDVGHLPHEKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-(pyrazol-1-yl)benzamide
• 别名: N-{[4-(4-fluorophenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.924831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1888306
• LogD (pH = 7.4): 3.1889012
• Log P: 3.1889021
• 摩尔折射率: 122.9476 cm^3
• 极化性: 42.45267 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 2.6
• LOG S: -6.78
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5