1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 485043
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C17H24N4O3S/c1-4-21-14(3)15(12-19-21)25(23,24)20-9-7-17(22,8-10-20)16-6-5-13(2)11-18-16/h5-6,11-12,22H,4,7-10H2,1-3H3
• InChIKey: PZIPDAUGSWUIII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.394278
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5401659
• LogD (pH = 7.4): 0.65702534
• Log P: 0.65875876
• 摩尔折射率: 107.5498 cm^3
• 极化性: 37.385136 Å^3
• 极化表面积: 88.32 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: 1.21
• LOG S: -2.89
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3