3-[N-benzyl-1-(3-ethyl-1H-pyrazol-4-yl)formamido]propanamide

• ChemBase编号: 498404
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(C(=O)N(CCC(=O)N)Cc2ccccc2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N(Cc1ccccc1)CCC(=O)N
• InChI: InChI=1S/C16H20N4O2/c1-2-14-13(10-18-19-14)16(22)20(9-8-15(17)21)11-12-6-4-3-5-7-12/h3-7,10H,2,8-9,11H2,1H3,(H2,17,21)(H,18,19)
• InChIKey: PJLQYUAJIYLHAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[N-benzyl-1-(3-ethyl-1H-pyrazol-4-yl)formamido]propanamide
• IUPAC传统名: 3-[N-benzyl-1-(3-ethyl-1H-pyrazol-4-yl)formamido]propanamide
• 别名: N-(3-amino-3-oxopropyl)-N-benzyl-3-ethyl-1H-pyrazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.502827
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0396969
• LogD (pH = 7.4): 1.0398188
• Log P: 1.0398548
• 摩尔折射率: 85.0544 cm^3
• 极化性: 31.755806 Å^3
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.01
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 7