N,N-dimethyl-2-phenyl-2-[(3-propyl-1H-pyrazol-5-yl)formamido]acetamide

• ChemBase编号: 414980
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)NC(C(=O)N(C)C)c2ccccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-4-8-13-11-14(20-19-13)16(22)18-15(17(23)21(2)3)12-9-6-5-7-10-12/h5-7,9-11,15H,4,8H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: GRZCPPXEXOQRDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-phenyl-2-[(3-propyl-1H-pyrazol-5-yl)formamido]acetamide
• IUPAC传统名: N,N-dimethyl-2-phenyl-2-[(5-propyl-2H-pyrazol-3-yl)formamido]acetamide
• 别名: N-[2-(dimethylamino)-2-oxo-1-phenylethyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.781346
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6028986
• LogD (pH = 7.4): 1.6012857
• Log P: 1.6030442
• 摩尔折射率: 89.4755 cm^3
• 极化性: 33.593243 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.35
• LOG S: -2.65
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6