5-ethoxy-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}furan-2-carboxamide

• ChemBase编号: 441642
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)c1oc(cc1)OCC
• Canonical SMILES: CCOc1ccc(o1)C(=O)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C19H21N3O3/c1-4-24-18-9-8-16(25-18)19(23)20-17-11-14(3)21-22(17)12-15-7-5-6-13(2)10-15/h5-11H,4,12H2,1-3H3,(H,20,23)
• InChIKey: KASWMOXMYKPDFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethoxy-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}furan-2-carboxamide
• IUPAC传统名: 5-ethoxy-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}furan-2-carboxamide
• 别名: 5-ethoxy-N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.212622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2996979
• LogD (pH = 7.4): 3.3001506
• Log P: 3.3002207
• 摩尔折射率: 106.8495 cm^3
• 极化性: 35.871544 Å^3
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.67
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 6