1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 592508
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-15-18(12-23-20-9-10-25-28(15)20)22(29)27-11-5-8-17(14-27)21-19(13-24-26-21)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,17H,5,8,11,14H2,1H3,(H,24,26)
• InChIKey: BXVYNJNGBKRKGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• 别名: 7-methyl-6-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.236489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2566247
• LogD (pH = 7.4): 2.2567277
• Log P: 2.2567291
• 摩尔折射率: 123.26 cm^3
• 极化性: 42.81509 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: 2.3
• LOG S: -3.98
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3