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

• ChemBase编号: 399131
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)c2c(c(C(=O)N(Cc3n[nH]cc3)C)ccc2)C1)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CN1Cc2c(C1=O)cccc2C(=O)N(Cc1cc[nH]n1)C
• InChI: InChI=1S/C21H27N5O2/c1-3-25-11-5-6-16(25)13-26-14-19-17(7-4-8-18(19)21(26)28)20(27)24(2)12-15-9-10-22-23-15/h4,7-10,16H,3,5-6,11-14H2,1-2H3,(H,22,23)
• InChIKey: HHTCFAMSXOWSBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.108391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6851436
• LogD (pH = 7.4): 0.04524581
• Log P: 1.271604
• 摩尔折射率: 110.1129 cm^3
• 极化性: 40.879665 Å^3
• 极化表面积: 72.54 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: -0.42
• LOG S: -2.93
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6