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

• ChemBase编号: 694671
• 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)CCn1nccc1C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)CCn1nccc1C
• InChI: InChI=1S/C21H28N6O2/c1-15-4-9-24-27(15)11-6-18(28)25-12-7-21(8-13-25)19-17(22-14-23-19)5-10-26(21)20(29)16-2-3-16/h4,9,14,16H,2-3,5-8,10-13H2,1H3,(H,22,23)
• InChIKey: FWQOGEDSKHAMML-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}-3-(5-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}-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: 5-(cyclopropylcarbonyl)-1'-[3-(5-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): -0.8185584
• LogD (pH = 7.4): -0.37571937
• Log P: -0.36362025
• 摩尔折射率: 120.0147 cm^3
• 极化性: 41.350197 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: 0.53
• LOG S: -2.54
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4