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

• ChemBase编号: 710821
• 分子式: C9H11F2N5O
• 平均质量: 243.2133464
• 单一同位素质量: 243.09316644
• SMILES: c1(c2nn(cc2)C(F)F)nc(nn1CCO)C
• Canonical SMILES: OCCn1nc(nc1c1ccn(n1)C(F)F)C
• InChI: InChI=1S/C9H11F2N5O/c1-6-12-8(15(13-6)4-5-17)7-2-3-16(14-7)9(10)11/h2-3,9,17H,4-5H2,1H3
• InChIKey: BLKBAHWGLNVFIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.382626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0806006
• LogD (pH = 7.4): 1.0806078
• Log P: 1.0806079
• 摩尔折射率: 88.6941 cm^3
• 极化性: 20.824408 Å^3
• 极化表面积: 68.76 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: 1
• Log P: -0.54
• LOG S: -1.82
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 4