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

• ChemBase编号: 737550
• 分子式: C21H24ClN5OS
• 平均质量: 429.96616
• 单一同位素质量: 429.13900909
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(Cc1ccc(NC(=O)C)cc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccccc1Cl)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C21H24ClN5OS/c1-15(28)23-18-10-8-16(9-11-18)12-26(2)13-20-24-25-21(27(20)3)29-14-17-6-4-5-7-19(17)22/h4-11H,12-14H2,1-3H3,(H,23,28)
• InChIKey: BYQWRDIIALSQTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8138556
• LogD (pH = 7.4): 3.6024299
• Log P: 3.631954
• 摩尔折射率: 123.1698 cm^3
• 极化性: 45.917133 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -5.36
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8