1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 682826
• 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(Cn1nccc1)C)CC2
• Canonical SMILES: O=C(C(Cn1cccn1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H28N6O2/c1-15(13-26-9-2-8-24-26)19(28)25-11-6-21(7-12-25)18-17(22-14-23-18)5-10-27(21)20(29)16-3-4-16/h2,8-9,14-16H,3-7,10-13H2,1H3,(H,22,23)
• InChIKey: HAKXCVHSPNGBPC-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-methyl-3-(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-methyl-3-(pyrazol-1-yl)propan-1-one
• 别名: 5-(cyclopropylcarbonyl)-1'-[2-methyl-3-(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): -0.47488314
• LogD (pH = 7.4): -0.03229126
• Log P: -0.0201953
• 摩尔折射率: 119.4395 cm^3
• 极化性: 41.427 Å^3
• 极化表面积: 87.12 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: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.45
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4