3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 583331
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C22H22N6O/c1-15-5-7-16(8-6-15)18-12-24-26-20(18)17-4-2-10-27(14-17)22(29)19-13-25-28-11-3-9-23-21(19)28/h3,5-9,11-13,17H,2,4,10,14H2,1H3,(H,24,26)
• InChIKey: VGWUSRWYQSHKEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5705194
• LogD (pH = 7.4): 2.570588
• Log P: 2.570589
• 摩尔折射率: 123.1515 cm^3
• 极化性: 42.82056 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