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

• ChemBase编号: 781875
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)c2c(C1)ccc(c2)C(=O)NCc1cn(nc1)C)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CN1Cc2c(C1=O)cc(cc2)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C21H27N5O2/c1-3-25-8-4-5-18(25)14-26-13-17-7-6-16(9-19(17)21(26)28)20(27)22-10-15-11-23-24(2)12-15/h6-7,9,11-12,18H,3-5,8,10,13-14H2,1-2H3,(H,22,27)
• InChIKey: VCIRERKNFQWZGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.16
• LOG S: -3.43
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 120.9544 cm^3
• 极化性: 40.799046 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.139374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8972532
• LogD (pH = 7.4): -0.17704378
• Log P: 1.0901321