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

• ChemBase编号: 648555
• 分子式: C26H25ClN4O3S
• 平均质量: 509.0197
• 单一同位素质量: 508.13358936
• SMILES: n1(c(nnc1CNC(=O)c1c(cc(cc1)OC)OC)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccccc1Cl
• InChI: InChI=1S/C26H25ClN4O3S/c1-33-20-12-13-21(23(14-20)34-2)25(32)28-15-24-29-30-26(31(24)16-18-8-4-3-5-9-18)35-17-19-10-6-7-11-22(19)27/h3-14H,15-17H2,1-2H3,(H,28,32)
• InChIKey: HHFLNDLXDPHUMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.064167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9362683
• LogD (pH = 7.4): 4.936293
• Log P: 4.9362936
• 摩尔折射率: 141.2782 cm^3
• 极化性: 53.304073 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.0
• LOG S: -6.63
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 8