1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 566800
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H22N4O2/c1-12-5-6-15(19-11-12)18(24)7-9-22(10-8-18)17(23)16-13-3-2-4-14(13)20-21-16/h5-6,11,24H,2-4,7-10H2,1H3,(H,20,21)
• InChIKey: YFWHKANXNMQHDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.289642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2623585
• LogD (pH = 7.4): 1.3792188
• Log P: 1.3809525
• 摩尔折射率: 91.8967 cm^3
• 极化性: 34.192745 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.69
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2