N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide

• ChemBase编号: 4532
• 分子式: C16H16N4O
• 平均质量: 280.32444
• 单一同位素质量: 280.13241115
• SMILES: CN(C)C(=O)c1cc(c[nH]1)c1n[nH]cc1c1ccccc1
• Canonical SMILES: CN(C(=O)c1[nH]cc(c1)c1n[nH]cc1c1ccccc1)C
• InChI: InChI=1S/C16H16N4O/c1-20(2)16(21)14-8-12(9-17-14)15-13(10-18-19-15)11-6-4-3-5-7-11/h3-10,17H,1-2H3,(H,18,19)
• InChIKey: OPBUUQBZKJSWTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
• IUPAC传统名: N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
• 别名: N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE

登记号

• PubChem SID: 99443348; 160967964
• PubChem CID: 6096886

理论计算性质

JChem

• Acid pKa: 11.585297
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2555487
• LogD (pH = 7.4): 2.2555804
• Log P: 2.2556086
• 摩尔折射率: 83.1539 cm^3
• 极化性: 33.32046 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.63
• LOG S: -3.35
• 溶解度: 1.26e-01 g/l

详细说明

DrugBank - DB06877

Drug information: experimental