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

• ChemBase编号: 325558
• 分子式: C20H23FN4OS2
• 平均质量: 418.5512232
• 单一同位素质量: 418.1297316
• SMILES: n1(c(nnc1CNC(=O)Cc1cscc1)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: O=C(Cc1ccsc1)NCc1nnc(n1CC(C)C)SCc1ccccc1F
• InChI: InChI=1S/C20H23FN4OS2/c1-14(2)11-25-18(10-22-19(26)9-15-7-8-27-12-15)23-24-20(25)28-13-16-5-3-4-6-17(16)21/h3-8,12,14H,9-11,13H2,1-2H3,(H,22,26)
• InChIKey: WIZUUXFQZLAZFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.566289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0707035
• LogD (pH = 7.4): 4.070728
• Log P: 4.0707307
• 摩尔折射率: 114.0522 cm^3
• 极化性: 42.718166 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -6.31
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8