1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}piperidine-3-carbonitrile

• ChemBase编号: 680873
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(c(n(nc1C)CCO)C)CN1CC(C#N)CCC1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCCC(C1)C#N)C
• InChI: InChI=1S/C14H22N4O/c1-11-14(12(2)18(16-11)6-7-19)10-17-5-3-4-13(8-15)9-17/h13,19H,3-7,9-10H2,1-2H3
• InChIKey: SXMSDJPNRRDUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}piperidine-3-carbonitrile
• IUPAC传统名: 1-{[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl}piperidine-3-carbonitrile
• 别名: 1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}piperidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.4002285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7174
• LogD (pH = 7.4): 0.2249723
• Log P: 0.2702991
• 摩尔折射率: 86.7448 cm^3
• 极化性: 28.415058 Å^3
• 极化表面积: 65.08 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: -0.08
• LOG S: -0.3
• 极化表面积: 65.08 Å^2
• 可自由旋转的化学键: 4