1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 638423
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C22H24N6O/c1-15-5-7-16(8-6-15)18-12-23-25-20(18)17-4-3-9-27(14-17)22(29)19-13-24-28-11-10-26(2)21(19)28/h5-8,10-13,17H,3-4,9,14H2,1-2H3,(H,23,25)
• InChIKey: UAMAZSQLIOMJEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0028918
• LogD (pH = 7.4): 3.0029573
• Log P: 3.0029583
• 摩尔折射率: 124.0292 cm^3
• 极化性: 43.176556 Å^3
• 极化表面积: 71.22 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: 1
• Log P: 2.06
• LOG S: -3.78
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 3