4-{5-[1-(difluoromethyl)-1H-pyrazol-3-yl]-3-methyl-1H-1,2,4-triazol-1-yl}-2-methylpyridine

• ChemBase编号: 601188
• 分子式: C13H12F2N6
• 平均质量: 290.2713864
• 单一同位素质量: 290.10915085
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)c1nn(cc1)C(F)F
• Canonical SMILES: Cc1nn(c(n1)c1ccn(n1)C(F)F)c1ccnc(c1)C
• InChI: InChI=1S/C13H12F2N6/c1-8-7-10(3-5-16-8)21-12(17-9(2)18-21)11-4-6-20(19-11)13(14)15/h3-7,13H,1-2H3
• InChIKey: JNIBXDLHNAALOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9125109
• LogD (pH = 7.4): 1.7694124
• Log P: 2.3910894
• 摩尔折射率: 94.2947 cm^3
• 极化性: 27.547337 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.38
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3