4-(4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)phenol

• ChemBase编号: 715357
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(c2ccc(cc2)O)CC1)CC
• Canonical SMILES: CCc1cc(N2CCN(CC2)c2ccc(cc2)O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H25N5O/c1-4-16-13-19(25-20(21-16)14(2)15(3)22-25)24-11-9-23(10-12-24)17-5-7-18(26)8-6-17/h5-8,13,26H,4,9-12H2,1-3H3
• InChIKey: SGUSZELKEGBZPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.622334 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.298347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7361453
• LogD (pH = 7.4): 3.7607808
• Log P: 3.7616794
• 摩尔折射率: 114.8361 cm^3

Provided by Chembridge

• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.35