N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 741284
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(CC1CN(C(=O)C1)CC)C
• Canonical SMILES: CCN1CC(CC1=O)CN(C(=O)c1n[nH]c(c1)COc1ccccc1)C
• InChI: InChI=1S/C19H24N4O3/c1-3-23-12-14(9-18(23)24)11-22(2)19(25)17-10-15(20-21-17)13-26-16-7-5-4-6-8-16/h4-8,10,14H,3,9,11-13H2,1-2H3,(H,20,21)
• InChIKey: RFAPXVCCMRBCEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.088118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.937366
• LogD (pH = 7.4): 0.9365104
• Log P: 0.9373783
• 摩尔折射率: 99.1419 cm^3
• 极化性: 37.323288 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.97
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7