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

• ChemBase编号: 772236
• 分子式: C17H24N6O3S
• 平均质量: 392.47586
• 单一同位素质量: 392.16305966
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)CCn1nccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)CCn1cccn1
• InChI: InChI=1S/C17H24N6O3S/c1-27(25,26)23-10-3-14-16(19-13-18-14)17(23)5-11-21(12-6-17)15(24)4-9-22-8-2-7-20-22/h2,7-8,13H,3-6,9-12H2,1H3,(H,18,19)
• InChIKey: OOQCJBPRXNHZRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(pyrazol-1-yl)propan-1-one
• 别名: 5-(methylsulfonyl)-1'-[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: 12.337816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.293041
• LogD (pH = 7.4): -1.8595515
• Log P: -1.847939
• 摩尔折射率: 111.0668 cm^3
• 极化性: 38.95532 Å^3
• 极化表面积: 104.19 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: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.2
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 3