N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 764455
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(cn(nc1)C(C)C)C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)24-12-16(11-21-24)20(26)22-17-10-19(25)23(13-17)9-8-15-4-6-18(27-3)7-5-15/h4-7,11-12,14,17H,8-10,13H2,1-3H3,(H,22,26)
• InChIKey: GQOBVMKHEHOXOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.49717
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3479037
• LogD (pH = 7.4): 1.3479155
• Log P: 1.347916
• 摩尔折射率: 114.0355 cm^3
• 极化性: 39.0787 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.0
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5