[(3,4-difluorophenyl)methyl](methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 830193
• 分子式: C20H22F2N4OS
• 平均质量: 404.4766864
• 单一同位素质量: 404.14823878
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1cc(c(cc1)F)F)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H22F2N4OS/c1-25(13-15-8-9-17(21)18(22)12-15)14-19-23-24-20(26(19)2)28-11-10-27-16-6-4-3-5-7-16/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: AJNVMZWGLZMOIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-difluorophenyl)methyl](methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: [(3,4-difluorophenyl)methyl](methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: (3,4-difluorobenzyl)methyl({4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3859274
• LogD (pH = 7.4): 3.82932
• Log P: 3.8392718
• 摩尔折射率: 110.0284 cm^3
• 极化性: 41.03239 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.73
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9