3-[1-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-N-methylformamido]-N-methylbutanamide

• ChemBase编号: 487920
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1(C(=O)N(C(CC(=O)NC)C)C)[nH]nc(c1C)CC
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1[nH]nc(c1C)CC)C)C
• InChI: InChI=1S/C13H22N4O2/c1-6-10-9(3)12(16-15-10)13(19)17(5)8(2)7-11(18)14-4/h8H,6-7H2,1-5H3,(H,14,18)(H,15,16)
• InChIKey: NEXKTTYREKEMQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-N-methylformamido]-N-methylbutanamide
• IUPAC传统名: 3-[1-(5-ethyl-4-methyl-2H-pyrazol-3-yl)-N-methylformamido]-N-methylbutanamide
• 别名: 3-ethyl-N,4-dimethyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.711345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3889415
• LogD (pH = 7.4): 0.38903317
• Log P: 0.38905528
• 摩尔折射率: 74.676 cm^3
• 极化性: 27.638681 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: -0.83
• LOG S: -1.74
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5