(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)methanol

• ChemBase编号: 636896
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1cc(CC)nc2n1ncc2
• InChI: InChI=1S/C14H20N4O/c1-2-12-9-14(18-13(16-12)3-6-15-18)17-7-4-11(10-19)5-8-17/h3,6,9,11,19H,2,4-5,7-8,10H2,1H3
• InChIKey: FQCUVHURHYWJCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)methanol
• 别名: [1-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.46715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4608268
• LogD (pH = 7.4): 1.4608732
• Log P: 1.4608738
• 摩尔折射率: 85.2162 cm^3
• 极化性: 28.07041 Å^3
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.18
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3