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

• ChemBase编号: 710708
• 分子式: C24H28F2N4OS
• 平均质量: 458.5671264
• 单一同位素质量: 458.19518898
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1c(cc(cc1)F)F)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C24H28F2N4OS/c1-17-6-3-4-7-19(17)16-32-24-28-27-23(30(24)14-21-8-5-11-31-21)15-29(2)13-18-9-10-20(25)12-22(18)26/h3-4,6-7,9-10,12,21H,5,8,11,13-16H2,1-2H3
• InChIKey: NJOMIIVASYRPDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.07
• LOG S: -5.47
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5

JChem

• LogD (pH = 5.5): 4.8449574
• LogD (pH = 7.4): 5.005136
• Log P: 5.007613
• 摩尔折射率: 127.2307 cm^3
• 极化性: 47.59282 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: false
• 质子受体: 4
• 质子供体: 0