5-methyl-1'-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 625284
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1)C
• InChI: InChI=1S/C20H30N6O/c1-14(2)11-15-12-17(25(4)23-15)19(27)26-9-6-20(7-10-26)18-16(21-13-22-18)5-8-24(20)3/h12-14H,5-11H2,1-4H3,(H,21,22)
• InChIKey: XHXAAGXQYJUANG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-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): -0.8919803
• LogD (pH = 7.4): 0.5102066
• Log P: 0.85620964
• 摩尔折射率: 117.9123 cm^3
• 极化性: 40.159054 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: 0.23
• LOG S: -3.41
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3