1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(pyrrolidin-1-yl)ethyl]piperazine

• ChemBase编号: 676942
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCN(CC1)CCN1CCCC1
• Canonical SMILES: c1ccc(cc1)c1cc(N2CCN(CC2)CCN2CCCC2)n2c(n1)ccn2
• InChI: InChI=1S/C22H28N6/c1-2-6-19(7-3-1)20-18-22(28-21(24-20)8-9-23-28)27-16-14-26(15-17-27)13-12-25-10-4-5-11-25/h1-3,6-9,18H,4-5,10-17H2
• InChIKey: XKYWILYMMODZOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(pyrrolidin-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(pyrrolidin-1-yl)ethyl]piperazine
• 别名: 5-phenyl-7-{4-[2-(1-pyrrolidinyl)ethyl]-1-piperazinyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.30474177
• LogD (pH = 7.4): 1.0117354
• Log P: 3.1549447
• 摩尔折射率: 123.8299 cm^3
• 极化性: 44.526115 Å^3
• 极化表面积: 39.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.56
• 极化表面积: 39.91 Å^2
• 可自由旋转的化学键: 5