1-(4-hydroxyphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 384304
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(=O)CC(C(=O)N(Cc2n[nH]c(c2)COC)C)C1)c1ccc(cc1)O
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)C1CC(=O)N(C1)c1ccc(cc1)O)C
• InChI: InChI=1S/C18H22N4O4/c1-21(10-13-8-14(11-26-2)20-19-13)18(25)12-7-17(24)22(9-12)15-3-5-16(23)6-4-15/h3-6,8,12,23H,7,9-11H2,1-2H3,(H,19,20)
• InChIKey: BJRYFVDIWUWBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxyphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-hydroxyphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(4-hydroxyphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.4081955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.076662995
• LogD (pH = 7.4): -0.08078797
• Log P: -0.076571755
• 摩尔折射率: 95.837 cm^3
• 极化性: 36.32495 Å^3
• 极化表面积: 98.76 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: -0.57
• LOG S: -2.64
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 6