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

• ChemBase编号: 823437
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1n[nH]cc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cc[nH]n1)nc[nH]2
• InChI: InChI=1S/C17H22N6O3/c1-26-10-14(24)23-7-3-12-15(19-11-18-12)17(23)4-8-22(9-5-17)16(25)13-2-6-20-21-13/h2,6,11H,3-5,7-10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: OQZWBXKOUWVGEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[1'-(1H-pyrazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 2-methoxy-1-[1'-(1H-pyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-(methoxyacetyl)-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7668859
• LogD (pH = 7.4): -1.3249474
• Log P: -1.3123382
• 摩尔折射率: 94.8034 cm^3
• 极化性: 35.34411 Å^3
• 极化表面积: 107.21 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: 5
• 质子供体: 2
• Log P: -2.05
• LOG S: -1.37
• 极化表面积: 107.21 Å^2
• 可自由旋转的化学键: 3