3-(3-methoxyphenyl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 449063
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCC(=O)N1CCCC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCC(=O)N1CCCC1
• InChI: InChI=1S/C17H20N4O3/c1-24-13-6-4-5-12(9-13)16-14(10-19-20-16)17(23)18-11-15(22)21-7-2-3-8-21/h4-6,9-10H,2-3,7-8,11H2,1H3,(H,18,23)(H,19,20)
• InChIKey: NMMLWIMUZDDVDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.711213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7512905
• LogD (pH = 7.4): 0.74924034
• Log P: 0.75134087
• 摩尔折射率: 90.1891 cm^3
• 极化性: 34.976276 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 0.84
• LOG S: -2.31
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5