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

• ChemBase编号: 346417
• 分子式: C22H23ClN4O3S
• 平均质量: 458.96102
• 单一同位素质量: 458.1179393
• SMILES: n1(c(nnc1CNC(=O)c1cc2c(OCO2)cc1)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCc1ccccc1Cl)C
• InChI: InChI=1S/C22H23ClN4O3S/c1-14(2)11-27-20(25-26-22(27)31-12-16-5-3-4-6-17(16)23)10-24-21(28)15-7-8-18-19(9-15)30-13-29-18/h3-9,14H,10-13H2,1-2H3,(H,24,28)
• InChIKey: BSVOAJIHQZXHRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3946724
• LogD (pH = 7.4): 4.3946996
• Log P: 4.3946996
• 摩尔折射率: 123.2503 cm^3
• 极化性: 46.691456 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 3.51
• LOG S: -6.36
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7