[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 675559
• 分子式: C19H22ClN5S
• 平均质量: 387.92948
• 单一同位素质量: 387.12844441
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(Cc1nc(ccc1)C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccccc1Cl)Cc1cccc(n1)C
• InChI: InChI=1S/C19H22ClN5S/c1-14-7-6-9-16(21-14)11-24(2)12-18-22-23-19(25(18)3)26-13-15-8-4-5-10-17(15)20/h4-10H,11-13H2,1-3H3
• InChIKey: VOYLDRMPSWLJOI-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)[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)[(6-methylpyridin-2-yl)methyl]amine
• 别名: ({5-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)methyl[(6-methyl-2-pyridinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1992614
• LogD (pH = 7.4): 3.3864326
• Log P: 3.389413
• 摩尔折射率: 110.2192 cm^3
• 极化性: 41.901966 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -4.76
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7