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

• ChemBase编号: 597807
• 分子式: C21H24FN5OS
• 平均质量: 413.5115632
• 单一同位素质量: 413.16855963
• SMILES: n1(c(nnc1CNC(=O)c1cc(c2ccc(cc2)F)ccc1)SCCN(C)C)C
• Canonical SMILES: CN(CCSc1nnc(n1C)CNC(=O)c1cccc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H24FN5OS/c1-26(2)11-12-29-21-25-24-19(27(21)3)14-23-20(28)17-6-4-5-16(13-17)15-7-9-18(22)10-8-15/h4-10,13H,11-12,14H2,1-3H3,(H,23,28)
• InChIKey: SMZOPVKFPXUYBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.897927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.033438463
• LogD (pH = 7.4): 1.7949069
• Log P: 2.8513098
• 摩尔折射率: 117.8475 cm^3
• 极化性: 44.84462 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.67
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7