5-methyl-1'-[2-(1H-pyrazol-1-yl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 788483
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1c(n3nccc3)cccc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1ccccc1n1cccn1)nc[nH]2
• InChI: InChI=1S/C21H24N6O/c1-25-12-7-17-19(23-15-22-17)21(25)8-13-26(14-9-21)20(28)16-5-2-3-6-18(16)27-11-4-10-24-27/h2-6,10-11,15H,7-9,12-14H2,1H3,(H,22,23)
• InChIKey: WJEULXQIIMFDTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-[2-(1H-pyrazol-1-yl)benzoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-[2-(pyrazol-1-yl)benzoyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[2-(1H-pyrazol-1-yl)benzoyl]-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): -0.70102876
• LogD (pH = 7.4): 0.6939263
• Log P: 1.0306731
• 摩尔折射率: 109.1251 cm^3
• 极化性: 41.369778 Å^3
• 极化表面积: 70.05 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: 0.92
• LOG S: -2.73
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 2