N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase编号: 674919
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N(Cc1n[nH]c(c1)COC)C)CC
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)C(N1Cc2c(C1=O)cccc2)CC)C
• InChI: InChI=1S/C19H24N4O3/c1-4-17(23-10-13-7-5-6-8-16(13)18(23)24)19(25)22(2)11-14-9-15(12-26-3)21-20-14/h5-9,17H,4,10-12H2,1-3H3,(H,20,21)
• InChIKey: BDKBQDGRSADQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(1-oxo-3H-isoindol-2-yl)butanamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

理论计算性质

JChem

• Acid pKa: 11.775893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1380137
• LogD (pH = 7.4): 1.1380335
• Log P: 1.1380519
• 摩尔折射率: 99.4249 cm^3
• 极化性: 37.320118 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: 0.04
• LOG S: -3.14
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7