5-methanesulfonyl-1'-(3-methyl-1H-pyrazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 691500
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)c1[nH]nc(c1)C)CC2
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C16H22N6O3S/c1-11-9-13(20-19-11)15(23)21-7-4-16(5-8-21)14-12(17-10-18-14)3-6-22(16)26(2,24)25/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: JPGYYYFOAUOHKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-(3-methyl-1H-pyrazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-(5-methyl-2H-pyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 9.8462925
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4228077
• LogD (pH = 7.4): -1.9907786
• Log P: -1.9776568
• 摩尔折射率: 96.792 cm^3
• 极化性: 36.853012 Å^3
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.39
• LOG S: -2.08
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 1