2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide

• ChemBase编号: 480018
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: N1(C(=O)c2c(C1)c(C(=O)NCc1n[nH]c(c1)C)ccc2)CCc1ncn(c1)C
• Canonical SMILES: Cc1[nH]nc(c1)CNC(=O)c1cccc2c1CN(C2=O)CCc1ncn(c1)C
• InChI: InChI=1S/C20H22N6O2/c1-13-8-15(24-23-13)9-21-19(27)16-4-3-5-17-18(16)11-26(20(17)28)7-6-14-10-25(2)12-22-14/h3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,21,27)(H,23,24)
• InChIKey: UEFPVFQGMOXXIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
• IUPAC传统名: N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-[2-(1-methylimidazol-4-yl)ethyl]-1-oxo-3H-isoindole-4-carboxamide
• 别名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-oxoisoindoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.910291
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.167229
• LogD (pH = 7.4): 0.51701456
• Log P: 0.554636
• 摩尔折射率: 107.0283 cm^3
• 极化性: 38.987495 Å^3
• 极化表面积: 95.91 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: 2
• Log P: -0.47
• LOG S: -2.87
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6