1'-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 673058
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC2(N(C(=O)C3CC3)CCc3c2nc[nH]3)CC1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1n[nH]c3c1CCC3)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H26N6O2/c28-19(13-4-5-13)27-9-6-16-18(23-12-22-16)21(27)7-10-26(11-8-21)20(29)17-14-2-1-3-15(14)24-25-17/h12-13H,1-11H2,(H,22,23)(H,24,25)
• InChIKey: RLVQCXMFIDDRBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.339135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.041198697
• LogD (pH = 7.4): 0.4012643
• Log P: 0.41335875
• 摩尔折射率: 108.6619 cm^3
• 极化性: 40.35561 Å^3
• 极化表面积: 97.98 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: 2
• Log P: -0.46
• LOG S: -2.99
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 2