2-{3-cyclopropyl-5-[2-(3,4-difluorophenyl)ethyl]-1H-1,2,4-triazol-1-yl}-4-methylpyridine

• ChemBase编号: 613735
• 分子式: C19H18F2N4
• 平均质量: 340.3698264
• 单一同位素质量: 340.14995304
• SMILES: n1(nc(nc1CCc1cc(c(cc1)F)F)C1CC1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)n1nc(nc1CCc1ccc(c(c1)F)F)C1CC1
• InChI: InChI=1S/C19H18F2N4/c1-12-8-9-22-18(10-12)25-17(23-19(24-25)14-4-5-14)7-3-13-2-6-15(20)16(21)11-13/h2,6,8-11,14H,3-5,7H2,1H3
• InChIKey: IRXOEJFDOPCHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-5-[2-(3,4-difluorophenyl)ethyl]-1H-1,2,4-triazol-1-yl}-4-methylpyridine
• IUPAC传统名: 2-{3-cyclopropyl-5-[2-(3,4-difluorophenyl)ethyl]-1,2,4-triazol-1-yl}-4-methylpyridine
• 别名: 2-{3-cyclopropyl-5-[2-(3,4-difluorophenyl)ethyl]-1H-1,2,4-triazol-1-yl}-4-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1722884
• LogD (pH = 7.4): 5.172641
• Log P: 5.172645
• 摩尔折射率: 93.0116 cm^3
• 极化性: 33.90908 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.23
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5