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

• ChemBase编号: 589873
• 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(Cc1cc2c(nccc2)cc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccccc1Cl)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H22ClN5S/c1-27(13-16-9-10-20-17(12-16)7-5-11-24-20)14-21-25-26-22(28(21)2)29-15-18-6-3-4-8-19(18)23/h3-12H,13-15H2,1-2H3
• InChIKey: JXGCXVQBBWYCIA-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-6-ylmethyl)amine
• IUPAC传统名: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)(quinolin-6-ylmethyl)amine
• 别名: ({5-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)methyl(6-quinolinylmethyl)amine

理论计算性质

JChem

• 极化性: 47.66314 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6010444
• LogD (pH = 7.4): 4.5116334
• Log P: 4.551898
• 摩尔折射率: 122.2281 cm^3

Provided by Chembridge

• 极化表面积: 46.84 Å^2
• 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: -5.34