3-(2,5-dimethoxyphenyl)-N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 538956
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(c(nn(c1)CC)C)NC(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)Nc1cn(nc1C)CC)OC
• InChI: InChI=1S/C19H26N4O3/c1-5-23-12-17(13(2)21-23)20-19(24)22-9-8-14(11-22)16-10-15(25-3)6-7-18(16)26-4/h6-7,10,12,14H,5,8-9,11H2,1-4H3,(H,20,24)
• InChIKey: QZLLNNFQOVRGQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-N-(1-ethyl-3-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
• 别名: 3-(2,5-dimethoxyphenyl)-N-(1-ethyl-3-methyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.209006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8298091
• LogD (pH = 7.4): 1.8299658
• Log P: 1.8300327
• 摩尔折射率: 112.6686 cm^3
• 极化性: 37.957382 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.69
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5