methyl 4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxylate

• ChemBase编号: 823344
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCN(C(=O)OC)CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-25-18(24)22-11-9-21(10-12-22)17-13-15(14-5-3-2-4-6-14)20-16-7-8-19-23(16)17/h2-8,13H,9-12H2,1H3
• InChIKey: LDKJWZZDRRVPKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-carboxylate
• 别名: methyl 4-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.57665
• LogD (pH = 7.4): 2.5766878
• Log P: 2.5766883
• 摩尔折射率: 104.1646 cm^3
• 极化性: 36.6906 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.89
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 3