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

• ChemBase编号: 728656
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1[nH]nc(c1C)CC)nc[nH]2
• InChI: InChI=1S/C20H28N6O3/c1-4-14-13(2)17(24-23-14)19(28)25-9-6-20(7-10-25)18-15(21-12-22-18)5-8-26(20)16(27)11-29-3/h12H,4-11H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: QTZZCWFNOFVCIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[1'-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 11.621702
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8875131
• LogD (pH = 7.4): -0.44497567
• Log P: -0.43286002
• 摩尔折射率: 109.3125 cm^3
• 极化性: 40.679855 Å^3
• 极化表面积: 107.21 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: 5
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.92
• 极化表面积: 107.21 Å^2
• 可自由旋转的化学键: 4