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

• ChemBase编号: 410523
• 分子式: C17H22F2N4OS
• 平均质量: 368.4445864
• 单一同位素质量: 368.14823878
• SMILES: n1(c(nnc1SC)CN(Cc1cc(c(cc1)F)F)C)CC1OCCC1
• Canonical SMILES: CSc1nnc(n1CC1CCCO1)CN(Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H22F2N4OS/c1-22(9-12-5-6-14(18)15(19)8-12)11-16-20-21-17(25-2)23(16)10-13-4-3-7-24-13/h5-6,8,13H,3-4,7,9-11H2,1-2H3
• InChIKey: MZZVFVLMBAJVTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-difluorophenyl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: [(3,4-difluorophenyl)methyl](methyl){[5-(methylsulfanyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]methyl}amine
• 别名: (3,4-difluorobenzyl)methyl{[5-(methylthio)-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): 2.4231076
• LogD (pH = 7.4): 2.8636477
• Log P: 2.8734965
• 摩尔折射率: 97.5277 cm^3
• 极化性: 36.296135 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -3.5
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6