(5-{1-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}furan-2-yl)methanol

• ChemBase编号: 587901
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1n(c(c(c1C)CCn1c(c2oc(cc2)CO)ncc1)C)CC
• Canonical SMILES: OCc1ccc(o1)c1nccn1CCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H22N4O2/c1-4-21-13(3)15(12(2)19-21)7-9-20-10-8-18-17(20)16-6-5-14(11-22)23-16/h5-6,8,10,22H,4,7,9,11H2,1-3H3
• InChIKey: FFUNVGUMVCGIPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]imidazol-2-yl}furan-2-yl)methanol
• 别名: (5-{1-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.705867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3548015
• LogD (pH = 7.4): 1.4435775
• Log P: 1.4448539
• 摩尔折射率: 110.8562 cm^3
• 极化性: 33.79966 Å^3
• 极化表面积: 69.01 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: 0.7
• LOG S: -2.09
• 极化表面积: 69.01 Å^2
• 可自由旋转的化学键: 6