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

• ChemBase编号: 746182
• 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)c1cn(nc1)C(C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cnn(c1)C(C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H28N6O2/c1-14(2)27-12-16(11-24-27)19(28)25-9-6-21(7-10-25)18-17(22-13-23-18)5-8-26(21)20(29)15-3-4-15/h11-15H,3-10H2,1-2H3,(H,22,23)
• InChIKey: DPUASVBZRVJCNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: -0.23
• LOG S: -3.2
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.30177727
• LogD (pH = 7.4): 0.14069384
• Log P: 0.15278827
• 摩尔折射率: 120.5046 cm^3
• 极化性: 41.143223 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1