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

• ChemBase编号: 396146
• 分子式: C20H23FN4OS
• 平均质量: 386.4862232
• 单一同位素质量: 386.1576606
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1c(F)cccc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1ccccc1F
• InChI: InChI=1S/C20H23FN4OS/c1-24(14-16-8-6-7-11-18(16)21)15-19-22-23-20(25(19)2)27-13-12-26-17-9-4-3-5-10-17/h3-11H,12-15H2,1-2H3
• InChIKey: ABMPYBMRBAIOND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluorophenyl)methyl](methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: [(2-fluorophenyl)methyl](methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: (2-fluorobenzyl)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): 3.4374235
• LogD (pH = 7.4): 3.6921294
• Log P: 3.6965697
• 摩尔折射率: 109.812 cm^3
• 极化性: 41.34415 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: 2.43
• LOG S: -4.22
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9