N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(4-methanesulfonylmorpholin-2-yl)methyl]amino}acetamide

• ChemBase编号: 478628
• 分子式: C15H27N5O4S
• 平均质量: 373.47098
• 单一同位素质量: 373.17837537
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCC1CN(S(=O)(=O)C)CCO1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCC1OCCN(C1)S(=O)(=O)C)C
• InChI: InChI=1S/C15H27N5O4S/c1-5-20-12(3)15(11(2)18-20)17-14(21)9-16-8-13-10-19(6-7-24-13)25(4,22)23/h13,16H,5-10H2,1-4H3,(H,17,21)
• InChIKey: BKSKMBAEJOMUDN-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-{[(4-methanesulfonylmorpholin-2-yl)methyl]amino}acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{[(4-methanesulfonylmorpholin-2-yl)methyl]amino}acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-({[4-(methylsulfonyl)morpholin-2-yl]methyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 11.4325905
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8142018
• LogD (pH = 7.4): -2.108824
• Log P: -1.5831494
• 摩尔折射率: 107.0845 cm^3
• 极化性: 37.10591 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.32
• LOG S: -2.11
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6