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

• ChemBase编号: 445735
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: n1(c(nnc1CCNC(=O)c1cc2c(OCO2)cc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H22N4O3S/c1-11(2)9-25-17-20-19-15(21(17)3)6-7-18-16(22)12-4-5-13-14(8-12)24-10-23-13/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,18,22)
• InChIKey: FYJRVCSUCQGAEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.614564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3031373
• LogD (pH = 7.4): 2.303194
• Log P: 2.3031948
• 摩尔折射率: 98.5323 cm^3
• 极化性: 37.07601 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -5.08
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 6