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

• ChemBase编号: 451607
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1cn(nc1)C(C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1cnn(c1)C(C)C)nc[nH]2
• InChI: InChI=1S/C20H30N6O/c1-4-18(27)25-8-5-17-19(22-14-21-17)20(25)6-9-24(10-7-20)12-16-11-23-26(13-16)15(2)3/h11,13-15H,4-10,12H2,1-3H3,(H,21,22)
• InChIKey: QUKCZYFEDYYPCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.688522
• LogD (pH = 7.4): 0.23118272
• Log P: 0.71693224
• 摩尔折射率: 117.4032 cm^3
• 极化性: 40.518356 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: 0.37
• LOG S: -2.22
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4