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

• ChemBase编号: 675446
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc(n[nH]1)C(C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1)C(C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H28N6O2/c1-13(2)16-11-17(25-24-16)20(29)26-9-6-21(7-10-26)18-15(22-12-23-18)5-8-27(21)19(28)14-3-4-14/h11-14H,3-10H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: PUQPZCXWRBMHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[3-(propan-2-yl)-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-isopropyl-2H-pyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(3-isopropyl-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: 9.721779
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09594275
• LogD (pH = 7.4): 0.5365169
• Log P: 0.55062264
• 摩尔折射率: 109.7916 cm^3
• 极化性: 41.144943 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: -0.24
• LOG S: -3.2
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3