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

• ChemBase编号: 626717
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(OCO2)cc1)SCCc1ccccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCCc1ccccc1)C
• InChI: InChI=1S/C23H26N4O3S/c1-16(2)14-27-21(25-26-23(27)31-11-10-17-6-4-3-5-7-17)13-24-22(28)18-8-9-19-20(12-18)30-15-29-19/h3-9,12,16H,10-11,13-15H2,1-2H3,(H,24,28)
• InChIKey: SFLYFNSQONNLLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.435528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0792875
• LogD (pH = 7.4): 4.0793157
• Log P: 4.079316
• 摩尔折射率: 123.2005 cm^3
• 极化性: 46.559387 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -6.37
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8