4-(1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)pyridine

• ChemBase编号: 521128
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: n12c(nc(cc1N1CCC(CC1)c1ccncc1)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1cc2n(n1)c(cc(n2)c1ccccc1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C23H23N5/c1-17-15-22-25-21(20-5-3-2-4-6-20)16-23(28(22)26-17)27-13-9-19(10-14-27)18-7-11-24-12-8-18/h2-8,11-12,15-16,19H,9-10,13-14H2,1H3
• InChIKey: DEKFMWUNWZRVIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)pyridine
• IUPAC传统名: 4-(1-{2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)pyridine
• 别名: 2-methyl-5-phenyl-7-(4-pyridin-4-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7798126
• LogD (pH = 7.4): 4.062538
• Log P: 4.06827
• 摩尔折射率: 121.4399 cm^3
• 极化性: 43.37556 Å^3
• 极化表面积: 46.32 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: 3
• 质子供体: 0
• Log P: 3.84
• LOG S: -3.87
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 3