N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1-methanesulfonylpiperidin-4-yl)amino]acetamide

• ChemBase编号: 664448
• 分子式: C15H27N5O3S
• 平均质量: 357.47158
• 单一同位素质量: 357.18346075
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNC1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C15H27N5O3S/c1-5-20-12(3)15(11(2)18-20)17-14(21)10-16-13-6-8-19(9-7-13)24(4,22)23/h13,16H,5-10H2,1-4H3,(H,17,21)
• InChIKey: NNLIUOPCUAMUBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[(1-methanesulfonylpiperidin-4-yl)amino]acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[(1-methanesulfonylpiperidin-4-yl)amino]acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 11.436929
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.240766
• LogD (pH = 7.4): -2.576354
• Log P: -1.4162545
• 摩尔折射率: 105.7718 cm^3
• 极化性: 36.37148 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.86
• LOG S: -1.53
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5