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

• ChemBase编号: 389825
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1cn(nc1)C(C)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cnn(c1)C(C)C)nc[nH]2
• InChI: InChI=1S/C20H28N6O2/c1-4-17(27)25-8-5-16-18(22-13-21-16)20(25)6-9-24(10-7-20)19(28)15-11-23-26(12-15)14(2)3/h11-14H,4-10H2,1-3H3,(H,21,22)
• InChIKey: XDFWIXFMBIXDCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-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-isopropylpyrazole-4-carbonyl)-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)carbonyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38103908
• LogD (pH = 7.4): 0.061433382
• Log P: 0.07352789
• 摩尔折射率: 117.7323 cm^3
• 极化性: 40.027454 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -3.25
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3