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

• ChemBase编号: 396384
• 分子式: C24H24ClN5S2
• 平均质量: 482.06386
• 单一同位素质量: 481.11616547
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1ccc(SC)cc1)C)c1cc(Cl)ccc1
• Canonical SMILES: CSc1ccc(cc1)CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)C
• InChI: InChI=1S/C24H24ClN5S2/c1-29(15-18-6-8-22(31-2)9-7-18)16-23-27-28-24(32-17-19-10-12-26-13-11-19)30(23)21-5-3-4-20(25)14-21/h3-14H,15-17H2,1-2H3
• InChIKey: YGRCJFYVVFXZIC-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-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl){[4-(methylsulfanyl)phenyl]methyl}amine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl[4-(methylthio)benzyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3824453
• LogD (pH = 7.4): 5.4178257
• Log P: 5.4627466
• 摩尔折射率: 149.0057 cm^3
• 极化性: 53.537758 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -6.44
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8