3-[(4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]phenol

• ChemBase编号: 442957
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n12c(cc(nc1ccn2)CC)N1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: CCc1nc2ccnn2c(c1)N1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C19H23N5O/c1-2-16-13-19(24-18(21-16)6-7-20-24)23-10-8-22(9-11-23)14-15-4-3-5-17(25)12-15/h3-7,12-13,25H,2,8-11,14H2,1H3
• InChIKey: PMEVFANOJDGXFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.419892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.247358
• LogD (pH = 7.4): 2.7327285
• Log P: 2.9502409
• 摩尔折射率: 109.3175 cm^3
• 极化性: 37.325813 Å^3
• 极化表面积: 56.9 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: 2.15
• LOG S: -1.91
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4