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

• ChemBase编号: 337158
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1cn(nc1)C(C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cnn(c1)C(C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H30N6O/c1-15(2)27-13-16(11-24-27)12-25-9-6-21(7-10-25)19-18(22-14-23-19)5-8-26(21)20(28)17-3-4-17/h11,13-15,17H,3-10,12H2,1-2H3,(H,22,23)
• InChIKey: CHCFGSUKKKEQPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[(1-isopropylpyrazol-4-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6092606
• LogD (pH = 7.4): 0.31044334
• Log P: 0.7961926
• 摩尔折射率: 120.1755 cm^3
• 极化性: 41.632595 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.47
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4