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

• ChemBase编号: 704552
• 分子式: C21H23FN4OS
• 平均质量: 398.4969232
• 单一同位素质量: 398.1576606
• SMILES: n1(c(nnc1CNC(=O)CCc1ccc(cc1)C)SCc1ccc(F)cc1)C
• Canonical SMILES: O=C(NCc1nnc(n1C)SCc1ccc(cc1)F)CCc1ccc(cc1)C
• InChI: InChI=1S/C21H23FN4OS/c1-15-3-5-16(6-4-15)9-12-20(27)23-13-19-24-25-21(26(19)2)28-14-17-7-10-18(22)11-8-17/h3-8,10-11H,9,12-14H2,1-2H3,(H,23,27)
• InChIKey: XZQSNQGHTNFBCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.298947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.003947
• LogD (pH = 7.4): 4.003975
• Log P: 4.003976
• 摩尔折射率: 112.8444 cm^3
• 极化性: 42.11907 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -6.81
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8