1-[1'-(1-ethyl-3-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: 380763
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cc(nn1CC)C)nc[nH]2
• InChI: InChI=1S/C20H28N6O3/c1-4-26-16(11-14(2)23-26)19(28)24-9-6-20(7-10-24)18-15(21-13-22-18)5-8-25(20)17(27)12-29-3/h11,13H,4-10,12H2,1-3H3,(H,21,22)
• InChIKey: STWHKPVROOQVFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1-ethyl-3-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'-(2-ethyl-5-methylpyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-[(1-ethyl-3-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: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6209852
• LogD (pH = 7.4): -1.1784282
• Log P: -1.1663332
• 摩尔折射率: 119.609 cm^3
• 极化性: 40.6764 Å^3
• 极化表面积: 96.35 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: 1
• Log P: -1.21
• LOG S: -2.4
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 4