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

• ChemBase编号: 366481
• 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(Cc1cc(c(cc1)F)F)C)CC1OCCC1
• Canonical SMILES: CN(Cc1nnc(n1CC1CCCO1)SCc1ccccc1C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H28F2N4OS/c1-17-6-3-4-7-19(17)16-32-24-28-27-23(30(24)14-20-8-5-11-31-20)15-29(2)13-18-9-10-21(25)22(26)12-18/h3-4,6-7,9-10,12,20H,5,8,11,13-16H2,1-2H3
• InChIKey: QRXJJVWSDJZFSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-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: [(3,4-difluorophenyl)methyl](methyl)[(5-{[(2-methylphenyl)methyl]sulfanyl}-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl)methyl]amine
• 别名: (3,4-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

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5601006
• LogD (pH = 7.4): 4.997864
• Log P: 5.007613
• 摩尔折射率: 127.2307 cm^3
• 极化性: 47.59081 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -5.58
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 9