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

• ChemBase编号: 827312
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)CN1N=C(CC1)C
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)CN1CCC(=N1)C)C
• InChI: InChI=1S/C14H23N5O/c1-5-19-12(4)13(11(3)17-19)8-15-14(20)9-18-7-6-10(2)16-18/h5-9H2,1-4H3,(H,15,20)
• InChIKey: LLCJLINEICURGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(3-methyl-4,5-dihydropyrazol-1-yl)acetamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.257907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34499434
• LogD (pH = 7.4): -0.3387135
• Log P: -0.3386331
• 摩尔折射率: 90.2949 cm^3
• 极化性: 29.793941 Å^3
• 极化表面积: 62.52 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: 4
• 质子供体: 1
• Log P: -1.27
• LOG S: -1.45
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 5