5-(2-methylpropyl)-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: 424911
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cn(nc1)C(C)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cnn(c1)C(C)C)nc[nH]2)C
• InChI: InChI=1S/C21H32N6O/c1-15(2)12-26-8-5-18-19(23-14-22-18)21(26)6-9-25(10-7-21)20(28)17-11-24-27(13-17)16(3)4/h11,13-16H,5-10,12H2,1-4H3,(H,22,23)
• InChIKey: NARXGLBUBHMULS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-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: 1'-(1-isopropylpyrazole-4-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-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

JChem

• Acid pKa: 12.955416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.100835
• LogD (pH = 7.4): 0.46769938
• Log P: 1.3904009
• 摩尔折射率: 122.5784 cm^3
• 极化性: 42.075935 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: 1.26
• LOG S: -3.08
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4