4-[2-(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-2-yl)ethyl]phenol

• ChemBase编号: 446357
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12c(C(=O)N3C(CCc4ccc(cc4)O)CCCC3)cnn1c(cc(n2)C)C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C22H26N4O2/c1-15-13-16(2)26-21(24-15)20(14-23-26)22(28)25-12-4-3-5-18(25)9-6-17-7-10-19(27)11-8-17/h7-8,10-11,13-14,18,27H,3-6,9,12H2,1-2H3
• InChIKey: KMUQVZHTGCYYIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 4-[2-(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-2-yl)ethyl]phenol
• 别名: 4-(2-{1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.34612
• LogD (pH = 7.4): 3.342795
• Log P: 3.3461673
• 摩尔折射率: 120.1483 cm^3
• 极化性: 41.116585 Å^3
• 极化表面积: 70.73 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: 1.46
• LOG S: -2.63
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 4