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

• ChemBase编号: 531389
• 分子式: C20H23FN4OS
• 平均质量: 386.4862232
• 单一同位素质量: 386.1576606
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1ccc(F)cc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4OS/c1-24(14-16-8-10-17(21)11-9-16)15-19-22-23-20(25(19)2)27-13-12-26-18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3
• InChIKey: XIMXZCYPOINPGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl](methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl](methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: (4-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): 2.9956746
• LogD (pH = 7.4): 3.675091
• Log P: 3.6965697
• 摩尔折射率: 109.812 cm^3
• 极化性: 41.3443 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: -4.4
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9