(5-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 721352
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: c1(c(cn[nH]1)CC)C1CN(Cc2oc(cc2)CO)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)Cc1ccc(o1)CO
• InChI: InChI=1S/C16H23N3O2/c1-2-12-8-17-18-16(12)13-4-3-7-19(9-13)10-14-5-6-15(11-20)21-14/h5-6,8,13,20H,2-4,7,9-11H2,1H3,(H,17,18)
• InChIKey: NTQIXOMPAPBJRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.717411
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4022665
• LogD (pH = 7.4): 0.33123323
• Log P: 1.544508
• 摩尔折射率: 83.6559 cm^3
• 极化性: 31.42342 Å^3
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -1.43
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 5