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

• ChemBase编号: 835891
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc(n[nH]1)C1CC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1)C1CC1)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H26N6O2/c28-19(14-3-4-14)27-8-5-15-18(23-12-22-15)21(27)6-9-26(10-7-21)20(29)17-11-16(24-25-17)13-1-2-13/h11-14H,1-10H2,(H,22,23)(H,24,25)
• InChIKey: ONSLLXYILQBPTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 9.686556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36777395
• LogD (pH = 7.4): 0.07262133
• Log P: 0.08689673
• 摩尔折射率: 107.9894 cm^3
• 极化性: 40.427032 Å^3
• 极化表面积: 97.98 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: 2
• Log P: -0.53
• LOG S: -2.93
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3