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

• ChemBase编号: 706747
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(c2n(nc1)cc(cn2)C)C(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-15-10-23-21-19(12-25-28(21)13-15)22(29)27-9-5-8-17(14-27)20-18(11-24-26-20)16-6-3-2-4-7-16/h2-4,6-7,10-13,17H,5,8-9,14H2,1H3,(H,24,26)
• InChIKey: KBZLMONLSMKWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-{6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• 别名: 6-methyl-3-{[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): 2.57052
• LogD (pH = 7.4): 2.570588
• Log P: 2.570589
• 摩尔折射率: 123.1515 cm^3
• 极化性: 42.82112 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: 0.84
• LOG S: -2.73
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3