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

• ChemBase编号: 653833
• 分子式: C19H18F2N4O2
• 平均质量: 372.3686264
• 单一同位素质量: 372.13978228
• SMILES: n1(nc(nc1COCC1OCCC1)c1ccncc1)c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)n1nc(nc1COCC1CCCO1)c1ccncc1
• InChI: InChI=1S/C19H18F2N4O2/c20-16-4-3-14(10-17(16)21)25-18(12-26-11-15-2-1-9-27-15)23-19(24-25)13-5-7-22-8-6-13/h3-8,10,15H,1-2,9,11-12H2
• InChIKey: SJMCVOJELASTDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.034324
• LogD (pH = 7.4): 3.035384
• Log P: 3.0353973
• 摩尔折射率: 106.4296 cm^3
• 极化性: 36.963047 Å^3

Provided by Chembridge

• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.3