N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 839864
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)CCC1)c1ccc(C(=O)N(Cc2n[nH]c(c2)COC)C)cc1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1ccc(cc1)N1CCCC1=O)C
• InChI: InChI=1S/C18H22N4O3/c1-21(11-14-10-15(12-25-2)20-19-14)18(24)13-5-7-16(8-6-13)22-9-3-4-17(22)23/h5-8,10H,3-4,9,11-12H2,1-2H3,(H,19,20)
• InChIKey: XQGMVTBSJCJBAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 11.775922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5058863
• LogD (pH = 7.4): 0.5059062
• Log P: 0.5059245
• 摩尔折射率: 95.0264 cm^3
• 极化性: 35.475376 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.6
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6