1-(3-chloro-4-methoxyphenyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 836939
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: N1(C(=O)CC(C(=O)N(CCc2cn(nc2)C)C)C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C19H23ClN4O3/c1-22(7-6-13-10-21-23(2)11-13)19(26)14-8-18(25)24(12-14)15-4-5-17(27-3)16(20)9-15/h4-5,9-11,14H,6-8,12H2,1-3H3
• InChIKey: MXQSOEPVYWGBEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(3-chloro-4-methoxyphenyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 18.266586
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2083524
• LogD (pH = 7.4): 1.2084532
• Log P: 1.2084545
• 摩尔折射率: 114.1727 cm^3
• 极化性: 39.361824 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 0.9
• LOG S: -2.82
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6