1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 676362
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: c12n(nc(c1)C(=O)N1CCC(c3c(cn[nH]3)c3ccccc3)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C23H24N6O/c1-15-12-16(2)29-21(25-15)13-20(27-29)23(30)28-10-8-18(9-11-28)22-19(14-24-26-22)17-6-4-3-5-7-17/h3-7,12-14,18H,8-11H2,1-2H3,(H,24,26)
• InChIKey: ROVBAJNRGFRGSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(4-phenyl-2H-pyrazol-3-yl)piperidine
• 别名: 5,7-dimethyl-2-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.732322
• LogD (pH = 7.4): 2.7323918
• Log P: 2.7323928
• 摩尔折射率: 127.5783 cm^3
• 极化性: 44.585316 Å^3
• 极化表面积: 79.18 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: 1
• Log P: 2.05
• LOG S: -3.87
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3