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

• ChemBase编号: 757599
• 分子式: C19H23N5OS2
• 平均质量: 401.54882
• 单一同位素质量: 401.13440238
• SMILES: n1(c(nnc1CNC(=O)c1c(ccs1)C)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2sccc2C)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C19H23N5OS2/c1-13(2)11-24-16(10-21-18(25)17-14(3)6-9-26-17)22-23-19(24)27-12-15-4-7-20-8-5-15/h4-9,13H,10-12H2,1-3H3,(H,21,25)
• InChIKey: VLTWVNAUOUWDFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 3-methyl-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-({4-isobutyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.618643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.264144
• LogD (pH = 7.4): 3.3743925
• Log P: 3.376052
• 摩尔折射率: 112.4528 cm^3
• 极化性: 41.867176 Å^3
• 极化表面积: 72.7 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: 1.46
• LOG S: -6.1
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7