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

• ChemBase编号: 349436
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C17H22N6O/c1-3-12-10-18-20-15(12)13-4-6-22(7-5-13)17(24)14-11-19-23-9-8-21(2)16(14)23/h8-11,13H,3-7H2,1-2H3,(H,18,20)
• InChIKey: RUNVDIBJNKYOET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7586069
• LogD (pH = 7.4): 1.758743
• Log P: 1.7587448
• 摩尔折射率: 103.5928 cm^3
• 极化性: 34.09405 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: 0.62
• LOG S: -2.1
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 3