2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 533362
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H30N6O/c1-5-16-14(2)23-26(15(16)3)12-18(27)25-10-7-20(8-11-25)19-17(21-13-22-19)6-9-24(20)4/h13H,5-12H2,1-4H3,(H,21,22)
• InChIKey: GXCUBURMLCOMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2773156
• LogD (pH = 7.4): 0.13082568
• Log P: 0.48203668
• 摩尔折射率: 117.8786 cm^3
• 极化性: 40.290222 Å^3
• 极化表面积: 70.05 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: 1.9
• LOG S: -3.52
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3