2-[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 836163
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1n(CC(=O)N)ccn1
• Canonical SMILES: NC(=O)Cn1ccnc1c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C16H17N5O2/c1-11-14(15-18-8-9-20(15)10-13(17)22)16(23)21(19(11)2)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H2,17,22)
• InChIKey: NLCTWGKVGHGDTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)imidazol-1-yl]acetamide
• 别名: 2-[2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.476597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.038901713
• LogD (pH = 7.4): 0.04082666
• Log P: 0.040851265
• 摩尔折射率: 86.1044 cm^3
• 极化性: 32.283363 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.14
• LOG S: -1.81
• 极化表面积: 87.84 Å^2
• 可自由旋转的化学键: 4