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

• ChemBase编号: 696630
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(OCO2)cc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C16H20N4O3S/c1-10(2)8-24-16-19-18-14(20(16)3)7-17-15(21)11-4-5-12-13(6-11)23-9-22-12/h4-6,10H,7-9H2,1-3H3,(H,17,21)
• InChIKey: RFOTZNMNEYFUQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-{[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.437203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0661511
• LogD (pH = 7.4): 2.0661814
• Log P: 2.066182
• 摩尔折射率: 93.8329 cm^3
• 极化性: 35.24212 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -4.6
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5