[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)(3-phenylpropyl)amine

• ChemBase编号: 484370
• 分子式: C21H25ClN4S
• 平均质量: 400.968
• 单一同位素质量: 400.1488455
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(CCCc1ccccc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccccc1Cl)CCCc1ccccc1
• InChI: InChI=1S/C21H25ClN4S/c1-25(14-8-11-17-9-4-3-5-10-17)15-20-23-24-21(26(20)2)27-16-18-12-6-7-13-19(18)22/h3-7,9-10,12-13H,8,11,14-16H2,1-2H3
• InChIKey: FKZOEZHLOYKTAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4999459
• LogD (pH = 7.4): 4.943292
• Log P: 5.1274734
• 摩尔折射率: 117.6628 cm^3
• 极化性: 44.648766 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.83
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 9