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

• ChemBase编号: 456392
• 分子式: C24H24ClN5S
• 平均质量: 449.99886
• 单一同位素质量: 449.14409447
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1ccc(cc1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H24ClN5S/c1-18-6-8-19(9-7-18)15-29(2)16-23-27-28-24(31-17-20-10-12-26-13-11-20)30(23)22-5-3-4-21(25)14-22/h3-14H,15-17H2,1-2H3
• InChIKey: AWXWIXXBTIXMPI-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)[(4-methylphenyl)methyl]amine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)[(4-methylphenyl)methyl]amine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl(4-methylbenzyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.102386
• LogD (pH = 7.4): 5.2820935
• Log P: 5.347951
• 摩尔折射率: 141.288 cm^3
• 极化性: 50.422283 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: -6.26
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8