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

• ChemBase编号: 448454
• 分子式: C17H17F2N5O
• 平均质量: 345.3465864
• 单一同位素质量: 345.14011663
• SMILES: n1c(c2nn(cc2)C(F)F)n(nc1C1(CC1)c1ccccc1)CCO
• Canonical SMILES: OCCn1nc(nc1c1ccn(n1)C(F)F)C1(CC1)c1ccccc1
• InChI: InChI=1S/C17H17F2N5O/c18-16(19)24-9-6-13(21-24)14-20-15(22-23(14)10-11-25)17(7-8-17)12-4-2-1-3-5-12/h1-6,9,16,25H,7-8,10-11H2
• InChIKey: PKEFFRDLUKNICJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3813505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5428631
• LogD (pH = 7.4): 3.5428665
• Log P: 3.5428667
• 摩尔折射率: 131.1837 cm^3
• 极化性: 33.191895 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.95
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6