N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 486813
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c(c(nn1C)C)c1ccccc1)NC(=O)N1C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1C(=O)Nc1n(C)nc(c1c1ccccc1)C
• InChI: InChI=1S/C18H22N4O/c1-4-15-11-8-12-22(15)18(23)19-17-16(13(2)20-21(17)3)14-9-6-5-7-10-14/h5-11,15H,4,12H2,1-3H3,(H,19,23)
• InChIKey: IXEQXUBGKJINOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: N-(2,5-dimethyl-4-phenylpyrazol-3-yl)-2-ethyl-2,5-dihydropyrrole-1-carboxamide
• 别名: N-(1,3-dimethyl-4-phenyl-1H-pyrazol-5-yl)-2-ethyl-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.044906
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9150062
• LogD (pH = 7.4): 2.915293
• Log P: 2.9152975
• 摩尔折射率: 104.5679 cm^3
• 极化性: 35.879486 Å^3
• 极化表面积: 50.16 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: 2
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.22
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3