3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 466909
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c(nn(c1C)CCC(=O)N(Cc1cn(nc1)CC)CC)C)C(=O)C
• Canonical SMILES: CCN(C(=O)CCn1nc(c(c1C)C(=O)C)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H27N5O2/c1-6-21(11-16-10-19-22(7-2)12-16)17(25)8-9-23-14(4)18(15(5)24)13(3)20-23/h10,12H,6-9,11H2,1-5H3
• InChIKey: RCHQLSDVXKSIIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]propanamide
• 别名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-ethyl-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.327116
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5103352
• LogD (pH = 7.4): 0.5110307
• Log P: 0.51103956
• 摩尔折射率: 120.5182 cm^3
• 极化性: 36.680687 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.8
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8