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

• ChemBase编号: 427569
• 分子式: C22H25FN4OS
• 平均质量: 412.5235032
• 单一同位素质量: 412.17331066
• SMILES: n1(c(nnc1CCNC(=O)C(C)C)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CCNC(=O)C(C)C)nnc1SCc1ccccc1C
• InChI: InChI=1S/C22H25FN4OS/c1-15(2)21(28)24-13-12-20-25-26-22(27(20)19-10-8-18(23)9-11-19)29-14-17-7-5-4-6-16(17)3/h4-11,15H,12-14H2,1-3H3,(H,24,28)
• InChIKey: LEGBDIHPGACPFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.761171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8635345
• LogD (pH = 7.4): 4.86356
• Log P: 4.8635607
• 摩尔折射率: 127.5192 cm^3
• 极化性: 44.70959 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: 2.84
• LOG S: -6.78
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7