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

• ChemBase编号: 864226
• 分子式: C25H21ClN4O3S
• 平均质量: 492.97724
• 单一同位素质量: 492.10228923
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(OCO2)cc1)SCc1c(Cl)cccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCc1ccccc1Cl
• InChI: InChI=1S/C25H21ClN4O3S/c1-16-6-2-5-9-20(16)30-23(28-29-25(30)34-14-18-7-3-4-8-19(18)26)13-27-24(31)17-10-11-21-22(12-17)33-15-32-21/h2-12H,13-15H2,1H3,(H,27,31)
• InChIKey: KKYOVDDNQFHTFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.3217626
• LogD (pH = 7.4): 5.3217764
• Log P: 5.3217764
• 摩尔折射率: 144.6442 cm^3
• 极化性: 51.406837 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.44
• LOG S: -7.38
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7