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

• ChemBase编号: 364555
• 分子式: C27H24ClN5S
• 平均质量: 486.03096
• 单一同位素质量: 485.14409447
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1cc2c(cc1)cccc2)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H24ClN5S/c1-32(17-21-9-10-22-5-2-3-6-23(22)15-21)18-26-30-31-27(34-19-20-11-13-29-14-12-20)33(26)25-8-4-7-24(28)16-25/h2-16H,17-19H2,1H3
• InChIKey: OBPFRUCZJZKHDR-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)(naphthalen-2-ylmethyl)amine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)(naphthalen-2-ylmethyl)amine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl(2-naphthylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.563194
• LogD (pH = 7.4): 5.7558436
• Log P: 5.824006
• 摩尔折射率: 152.697 cm^3
• 极化性: 56.206284 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: 4.37
• LOG S: -6.86
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8