1-[5-(3-acetylphenoxymethyl)-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 622972
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N1CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C
• InChI: InChI=1S/C19H22N4O4/c1-12(24)13-4-3-5-16(8-13)27-11-15-9-17(22-21-15)19(26)23-7-6-14(10-23)18(25)20-2/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: BHYBPFIFIVDTRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-acetylphenoxymethyl)-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-[5-(3-acetylphenoxymethyl)-1H-pyrazole-3-carbonyl]-N-methylpyrrolidine-3-carboxamide
• 别名: 1-({5-[(3-acetylphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.083313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20689362
• LogD (pH = 7.4): 0.2060284
• Log P: 0.20690595
• 摩尔折射率: 99.9471 cm^3
• 极化性: 37.410934 Å^3
• 极化表面积: 104.39 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: 5
• 质子供体: 2
• Log P: -1.55
• LOG S: -1.89
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 6