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

• ChemBase编号: 563079
• 分子式: C17H26N6O2S
• 平均质量: 378.49234
• 单一同位素质量: 378.1837951
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(Cc1c(nn(c1)C)C)CC2
• Canonical SMILES: Cn1nc(c(c1)CN1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)C
• InChI: InChI=1S/C17H26N6O2S/c1-13-14(10-21(2)20-13)11-22-8-5-17(6-9-22)16-15(18-12-19-16)4-7-23(17)26(3,24)25/h10,12H,4-9,11H2,1-3H3,(H,18,19)
• InChIKey: MWDDECKHKDJQPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.33783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3584497
• LogD (pH = 7.4): -1.498431
• Log P: -1.1305776
• 摩尔折射率: 111.8014 cm^3
• 极化性: 39.054676 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.48
• LOG S: -1.85
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2