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

• ChemBase编号: 613575
• 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)c1nn(cc1)C)CC2
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C16H22N6O3S/c1-20-7-3-13(19-20)15(23)21-9-5-16(6-10-21)14-12(17-11-18-14)4-8-22(16)26(2,24)25/h3,7,11H,4-6,8-10H2,1-2H3,(H,17,18)
• InChIKey: CMMSOTMSOINLHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-(1-methyl-1H-pyrazole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-(1-methylpyrazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(1-methyl-1H-pyrazol-3-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: 12.337816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9644701
• LogD (pH = 7.4): -1.5311127
• Log P: -1.5195018
• 摩尔折射率: 107.167 cm^3
• 极化性: 36.85488 Å^3
• 极化表面积: 104.19 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: 1
• Log P: -2.0
• LOG S: -1.56
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 1