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

• ChemBase编号: 434099
• 分子式: C27H24ClN5S
• 平均质量: 486.03096
• 单一同位素质量: 485.14409447
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1c2c(ccc1)cccc2)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H24ClN5S/c1-32(17-22-8-4-7-21-6-2-3-11-25(21)22)18-26-30-31-27(34-19-20-12-14-29-15-13-20)33(26)24-10-5-9-23(28)16-24/h2-16H,17-19H2,1H3
• InChIKey: AIPLAYOCZFWJMS-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-1-ylmethyl)amine
• IUPAC传统名: {[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)(naphthalen-1-ylmethyl)amine
• 别名: ({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl(1-naphthylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.238335
• LogD (pH = 7.4): 5.6870627
• Log P: 5.824006
• 摩尔折射率: 152.697 cm^3
• 极化性: 56.20705 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: -6.38
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8