3-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-N-methylformamido}-N-methylbutanamide

• ChemBase编号: 703008
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(C(=O)c1cc(nn1CC)C(C)C)C)C
• InChI: InChI=1S/C15H26N4O2/c1-7-19-13(9-12(17-19)10(2)3)15(21)18(6)11(4)8-14(20)16-5/h9-11H,7-8H2,1-6H3,(H,16,20)
• InChIKey: XLFUMISVLZSYHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-N-methylformamido}-N-methylbutanamide
• IUPAC传统名: 3-[1-(2-ethyl-5-isopropylpyrazol-3-yl)-N-methylformamido]-N-methylbutanamide
• 别名: 1-ethyl-3-isopropyl-N-methyl-N-[1-methyl-3-(methylamino)-3-oxopropyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.449521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.899035
• LogD (pH = 7.4): 0.89910334
• Log P: 0.8991042
• 摩尔折射率: 94.1739 cm^3
• 极化性: 31.302694 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.18
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6