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

• ChemBase编号: 416732
• 分子式: C21H19FN6OS
• 平均质量: 422.4785632
• 单一同位素质量: 422.13250848
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(n2nccc2)cc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CCNC(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H19FN6OS/c1-30-21-26-25-19(28(21)18-9-5-16(22)6-10-18)11-13-23-20(29)15-3-7-17(8-4-15)27-14-2-12-24-27/h2-10,12,14H,11,13H2,1H3,(H,23,29)
• InChIKey: AEVJEJTYJOZPHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.425829
• LogD (pH = 7.4): 3.4259138
• Log P: 3.425915
• 摩尔折射率: 127.647 cm^3
• 极化性: 44.287094 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 2.5
• LOG S: -7.19
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6