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

• ChemBase编号: 553518
• 分子式: C20H23FN4OS2
• 平均质量: 418.5512232
• 单一同位素质量: 418.1297316
• SMILES: n1(c(nnc1CNC(=O)c1c(ccs1)C)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2sccc2C)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C20H23FN4OS2/c1-13(2)11-25-17(10-22-19(26)18-14(3)8-9-27-18)23-24-20(25)28-12-15-6-4-5-7-16(15)21/h4-9,13H,10-12H2,1-3H3,(H,22,26)
• InChIKey: AEUGDBPKSAEQOU-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]-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide
• 别名: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.618617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7363987
• LogD (pH = 7.4): 4.736426
• Log P: 4.7364264
• 摩尔折射率: 114.8261 cm^3
• 极化性: 42.445618 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: 3.1
• LOG S: -6.75
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7