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

• ChemBase编号: 530701
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n12c(nc(cc1N1CCN(c3ccc(cc3)O)CC1)C)cc(n2)C
• Canonical SMILES: Oc1ccc(cc1)N1CCN(CC1)c1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C18H21N5O/c1-13-12-18(23-17(19-13)11-14(2)20-23)22-9-7-21(8-10-22)15-3-5-16(24)6-4-15/h3-6,11-12,24H,7-10H2,1-2H3
• InChIKey: DJOCMISDXSQARK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.298347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5222094
• LogD (pH = 7.4): 2.546824
• Log P: 2.5477223
• 摩尔折射率: 105.168 cm^3
• 极化性: 35.021942 Å^3
• 极化表面积: 56.9 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: 2.04
• LOG S: -3.3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 2