2-{5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 582683
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nc(n(n1)CCO)CCCn1nc(cc1C)C)c1oc(cc1)C
• Canonical SMILES: OCCn1nc(nc1CCCn1nc(cc1C)C)c1ccc(o1)C
• InChI: InChI=1S/C17H23N5O2/c1-12-11-13(2)21(19-12)8-4-5-16-18-17(20-22(16)9-10-23)15-7-6-14(3)24-15/h6-7,11,23H,4-5,8-10H2,1-3H3
• InChIKey: FILRNRAKEVLHPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.38573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6028768
• LogD (pH = 7.4): 1.6059192
• Log P: 1.6059581
• 摩尔折射率: 125.4181 cm^3
• 极化性: 34.704998 Å^3
• 极化表面积: 81.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.18
• 极化表面积: 81.9 Å^2
• 可自由旋转的化学键: 7