4-[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-3-fluoropyridine

• ChemBase编号: 374925
• 分子式: C18H15FN4O2
• 平均质量: 338.3357032
• 单一同位素质量: 338.11790396
• SMILES: c1(nc(nn1c1cc2c(OCCO2)cc1)C1CC1)c1c(F)cncc1
• Canonical SMILES: Fc1cnccc1c1nc(nn1c1ccc2c(c1)OCCO2)C1CC1
• InChI: InChI=1S/C18H15FN4O2/c19-14-10-20-6-5-13(14)18-21-17(11-1-2-11)22-23(18)12-3-4-15-16(9-12)25-8-7-24-15/h3-6,9-11H,1-2,7-8H2
• InChIKey: OOWFTAVGJHUWIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-3-fluoropyridine
• IUPAC传统名: 4-[5-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazol-3-yl]-3-fluoropyridine
• 别名: 4-[3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazol-5-yl]-3-fluoropyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9506738
• LogD (pH = 7.4): 2.9507804
• Log P: 2.9507816
• 摩尔折射率: 99.7359 cm^3
• 极化性: 34.594078 Å^3
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.43
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 3