2-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylformamido}-N,N-dimethyl-2-phenylacetamide

• ChemBase编号: 818002
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC(C(=O)N(C)C)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)NC(=O)c1n[nH]c2c1CCC2)N(C)C
• InChI: InChI=1S/C17H20N4O2/c1-21(2)17(23)14(11-7-4-3-5-8-11)18-16(22)15-12-9-6-10-13(12)19-20-15/h3-5,7-8,14H,6,9-10H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: PLXHHEPGSHWSMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylformamido}-N,N-dimethyl-2-phenylacetamide
• IUPAC传统名: 2-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylformamido}-N,N-dimethyl-2-phenylacetamide
• 别名: N-[2-(dimethylamino)-2-oxo-1-phenylethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.971868
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5641938
• LogD (pH = 7.4): 1.5641967
• Log P: 1.5641979
• 摩尔折射率: 88.3193 cm^3
• 极化性: 32.797832 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.29
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4