N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 586059
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NC1CC(=O)N(c2cc(OC)ccc2)C1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC1CC(=O)N(C1)c1cccc(c1)OC
• InChI: InChI=1S/C19H24N4O3/c1-4-8-23-13(2)17(11-20-23)19(25)21-14-9-18(24)22(12-14)15-6-5-7-16(10-15)26-3/h5-7,10-11,14H,4,8-9,12H2,1-3H3,(H,21,25)
• InChIKey: FIGFXADIBWZURQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[1-(3-methoxyphenyl)-5-oxo-3-pyrrolidinyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.851406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2982043
• LogD (pH = 7.4): 1.298248
• Log P: 1.2982488
• 摩尔折射率: 109.7004 cm^3
• 极化性: 37.155247 Å^3
• 极化表面积: 76.46 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: 1.84
• LOG S: -3.37
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6