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

• ChemBase编号: 365269
• 分子式: C24H24ClN5S
• 平均质量: 449.99886
• 单一同位素质量: 449.14409447
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1cc(ccc1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(nnc1SCc1ccncc1)CN(Cc1cccc(c1)C)C
• InChI: InChI=1S/C24H24ClN5S/c1-18-5-3-6-20(13-18)15-29(2)16-23-27-28-24(31-17-19-9-11-26-12-10-19)30(23)22-8-4-7-21(25)14-22/h3-14H,15-17H2,1-2H3
• InChIKey: HNGSFRSRVUIKGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1195064
• LogD (pH = 7.4): 5.2846
• Log P: 5.347951
• 摩尔折射率: 141.288 cm^3
• 极化性: 50.422318 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -6.15
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8