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

• ChemBase编号: 554399
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1c(cc([nH]1)C)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1[nH]c(cc1C)C)c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-5-16-14(4)18(23(22-16)15-9-7-6-8-10-15)21-19(24)17-12(2)11-13(3)20-17/h6-11,20H,5H2,1-4H3,(H,21,24)
• InChIKey: MBXSWZFCTNJYSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.55099
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2982597
• LogD (pH = 7.4): 4.2984333
• Log P: 4.2984357
• 摩尔折射率: 98.2933 cm^3
• 极化性: 36.629192 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.4
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4