4-(4-chlorophenyl)-1-{1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperidin-4-ol

• ChemBase编号: 739545
• 分子式: C24H22ClN5O3
• 平均质量: 463.91618
• 单一同位素质量: 463.14111727
• SMILES: c1(c(n(c2nc(c3occc3)ccn2)nc1)C)C(=O)N1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccco1
• InChI: InChI=1S/C24H22ClN5O3/c1-16-19(15-27-30(16)23-26-11-8-20(28-23)21-3-2-14-33-21)22(31)29-12-9-24(32,10-13-29)17-4-6-18(25)7-5-17/h2-8,11,14-15,32H,9-10,12-13H2,1H3
• InChIKey: WJDQWARQEKBKKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-{1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperidin-4-ol
• IUPAC传统名: 4-(4-chlorophenyl)-1-{1-[4-(furan-2-yl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}piperidin-4-ol
• 别名: 4-(4-chlorophenyl)-1-({1-[4-(2-furyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.963124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.975553
• LogD (pH = 7.4): 2.9755619
• Log P: 2.975562
• 摩尔折射率: 125.2379 cm^3
• 极化性: 47.954945 Å^3
• 极化表面积: 97.28 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: 7
• 质子供体: 1
• Log P: 2.55
• LOG S: -7.05
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4