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

• ChemBase编号: 615108
• 分子式: C22H22ClN5S
• 平均质量: 423.96158
• 单一同位素质量: 423.12844441
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(Cc1c2c(ncc1)cccc2)C)C
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)Cc1nnc(n1C)SCc1ccccc1Cl
• InChI: InChI=1S/C22H22ClN5S/c1-27(13-16-11-12-24-20-10-6-4-8-18(16)20)14-21-25-26-22(28(21)2)29-15-17-7-3-5-9-19(17)23/h3-12H,13-15H2,1-2H3
• InChIKey: TZXXZYIRCMPKKS-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)(quinolin-4-ylmethyl)amine
• IUPAC传统名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)(quinolin-4-ylmethyl)amine
• 别名: ({5-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)methyl(4-quinolinylmethyl)amine

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4338381
• LogD (pH = 7.4): 4.490176
• Log P: 4.551898
• 摩尔折射率: 122.2281 cm^3
• 极化性: 47.6639 Å^3
• 极化表面积: 46.84 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -5.05
• 极化表面积: 46.84 Å^2