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

• ChemBase编号: 376675
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C(n1ncc(c1)C)C)CC2
• Canonical SMILES: Cc1cnn(c1)C(C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)C
• InChI: InChI=1S/C21H28N6O2/c1-14-11-24-27(12-14)15(2)19(28)25-9-6-21(7-10-25)18-17(22-13-23-18)5-8-26(21)20(29)16-3-4-16/h11-13,15-16H,3-10H2,1-2H3,(H,22,23)
• InChIKey: AMAYHQBFGZAAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-methylpyrazol-1-yl)propan-1-one
• 别名: 5-(cyclopropylcarbonyl)-1'-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17265847
• LogD (pH = 7.4): 0.26989585
• Log P: 0.2819913
• 摩尔折射率: 119.7007 cm^3
• 极化性: 41.35091 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: 0.71
• LOG S: -2.7
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3