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

• ChemBase编号: 757737
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)c1cn(nc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cnn(c1)C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C20H26N6O2/c1-24-12-15(11-23-24)18(27)25-9-6-20(7-10-25)17-16(21-13-22-17)5-8-26(20)19(28)14-3-2-4-14/h11-14H,2-10H2,1H3,(H,21,22)
• InChIKey: URHQELCETWOYGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-(1-methyl-1H-pyrazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-(1-methylpyrazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6305939
• LogD (pH = 7.4): -0.1881205
• Log P: -0.17602605
• 摩尔折射率: 115.9382 cm^3
• 极化性: 39.309776 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.83
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2