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

• ChemBase编号: 845625
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: c1ccc(nc1)CN1CCN(CC1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C22H22N6/c1-2-6-18(7-3-1)20-16-22(28-21(25-20)9-11-24-28)27-14-12-26(13-15-27)17-19-8-4-5-10-23-19/h1-11,16H,12-15,17H2
• InChIKey: JLDYNYUQVVYVMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-2-ylmethyl)piperazine
• IUPAC传统名: 1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyridin-2-ylmethyl)piperazine
• 别名: 5-phenyl-7-[4-(pyridin-2-ylmethyl)piperazin-1-yl]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): 2.2148068
• LogD (pH = 7.4): 3.258806
• Log P: 3.3187754
• 摩尔折射率: 120.2033 cm^3
• 极化性: 43.21218 Å^3
• 极化表面积: 49.56 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: 0
• Log P: 2.22
• LOG S: -1.49
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 4