3-[1-(3-ethyl-4-methyl-1H-pyrazol-5-yl)-N-(2-phenylethyl)formamido]propanamide

• ChemBase编号: 493882
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1([nH]nc(c1C)CC)C(=O)N(CCC(=O)N)CCc1ccccc1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N(CCc1ccccc1)CCC(=O)N
• InChI: InChI=1S/C18H24N4O2/c1-3-15-13(2)17(21-20-15)18(24)22(12-10-16(19)23)11-9-14-7-5-4-6-8-14/h4-8H,3,9-12H2,1-2H3,(H2,19,23)(H,20,21)
• InChIKey: AXWYAYAAZUEXNS-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-(2-phenylethyl)formamido]propanamide
• IUPAC传统名: 3-[1-(5-ethyl-4-methyl-2H-pyrazol-3-yl)-N-(2-phenylethyl)formamido]propanamide
• 别名: N-(3-amino-3-oxopropyl)-3-ethyl-4-methyl-N-(2-phenylethyl)-1H-pyrazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.709065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7618248
• LogD (pH = 7.4): 1.7619163
• Log P: 1.7619386
• 摩尔折射率: 94.7281 cm^3
• 极化性: 35.359554 Å^3
• 极化表面积: 92.08 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: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.3
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 8