4-[1-(3,4-difluorophenyl)-5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 498467
• 分子式: C18H16F2N4O
• 平均质量: 342.3426464
• 单一同位素质量: 342.12921759
• SMILES: n1(nc(nc1CC1COCC1)c1ccncc1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)n1nc(nc1CC1COCC1)c1ccncc1
• InChI: InChI=1S/C18H16F2N4O/c19-15-2-1-14(10-16(15)20)24-17(9-12-5-8-25-11-12)22-18(23-24)13-3-6-21-7-4-13/h1-4,6-7,10,12H,5,8-9,11H2
• InChIKey: CVTAAJLQFJZSAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,4-difluorophenyl)-5-(oxolan-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 4-[1-(3,4-difluorophenyl)-5-(oxolan-3-ylmethyl)-1,2,4-triazol-3-yl]pyridine
• 别名: 4-[1-(3,4-difluorophenyl)-5-(tetrahydrofuran-3-ylmethyl)-1H-1,2,4-triazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0955539
• LogD (pH = 7.4): 3.0967252
• Log P: 3.0967402
• 摩尔折射率: 100.3693 cm^3
• 极化性: 34.330627 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.06
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4