(1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 711155
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: CCc1cc(N2CCC(CC2)C(c2nccn2C)O)n2c(n1)ccn2
• InChI: InChI=1S/C18H24N6O/c1-3-14-12-16(24-15(21-14)4-7-20-24)23-9-5-13(6-10-23)17(25)18-19-8-11-22(18)2/h4,7-8,11-13,17,25H,3,5-6,9-10H2,1-2H3
• InChIKey: PPYVELKEWVIWEB-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)(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: (1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)(1-methylimidazol-2-yl)methanol
• 别名: [1-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2127377
• LogD (pH = 7.4): 1.5676457
• Log P: 1.5756757
• 摩尔折射率: 106.7526 cm^3
• 极化性: 36.243835 Å^3
• 极化表面积: 71.48 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: 1.1
• LOG S: -2.62
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 4