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

• ChemBase编号: 561313
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)NCc1cn(nc1)C)c2)CCCn1cncc1
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1ccc2c(c1)CN(C2=O)CCCn1cncc1
• InChI: InChI=1S/C20H22N6O2/c1-24-12-15(11-23-24)10-22-19(27)16-3-4-18-17(9-16)13-26(20(18)28)7-2-6-25-8-5-21-14-25/h3-5,8-9,11-12,14H,2,6-7,10,13H2,1H3,(H,22,27)
• InChIKey: PFILCYBRFQGXRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.099866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31691512
• LogD (pH = 7.4): 0.14733544
• Log P: 0.21600173
• 摩尔折射率: 117.7814 cm^3
• 极化性: 39.064404 Å^3
• 极化表面积: 85.05 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: -0.61
• LOG S: -2.75
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 7