4-(4-chlorophenyl)-1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-ol

• ChemBase编号: 728200
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: n12c(nc(cc1N1CCC(CC1)(c1ccc(cc1)Cl)O)C)cc(n2)C
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C19H21ClN4O/c1-13-12-18(24-17(21-13)11-14(2)22-24)23-9-7-19(25,8-10-23)15-3-5-16(20)6-4-15/h3-6,11-12,25H,7-10H2,1-2H3
• InChIKey: WWMPKLJTYZYWBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-ol
• IUPAC传统名: 4-(4-chlorophenyl)-1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-ol
• 别名: 4-(4-chlorophenyl)-1-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.963304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6830134
• LogD (pH = 7.4): 2.683389
• Log P: 2.683394
• 摩尔折射率: 109.6698 cm^3
• 极化性: 37.603237 Å^3
• 极化表面积: 53.66 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: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.6
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 2