1-[1'-(1H-pyrazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 497843
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1n[nH]cc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1n[nH]cc1)nc[nH]2
• InChI: InChI=1S/C17H22N6O2/c1-2-14(24)23-8-4-12-15(19-11-18-12)17(23)5-9-22(10-6-17)16(25)13-3-7-20-21-13/h3,7,11H,2,4-6,8-10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: MVFCMDNRZDYQCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1H-pyrazole-3-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'-(1H-pyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 5-propionyl-1'-(1H-pyrazol-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 10.317958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8922441
• LogD (pH = 7.4): -0.45029077
• Log P: -0.43768084
• 摩尔折射率: 92.9769 cm^3
• 极化性: 34.610924 Å^3
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.42
• LOG S: -1.79
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 2