N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2,3-dihydro-1H-isoindole-2-carboxamide

• ChemBase编号: 625668
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)N1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1Cc2c(C1)cccc2)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C16H18N4O/c1-19-15(8-14(18-19)11-6-7-11)17-16(21)20-9-12-4-2-3-5-13(12)10-20/h2-5,8,11H,6-7,9-10H2,1H3,(H,17,21)
• InChIKey: XGKIJDWRBFYFJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-2,3-dihydro-1H-isoindole-2-carboxamide
• IUPAC传统名: N-(5-cyclopropyl-2-methylpyrazol-3-yl)-1,3-dihydroisoindole-2-carboxamide
• 别名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1,3-dihydro-2H-isoindole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.203983
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2284653
• LogD (pH = 7.4): 2.228776
• Log P: 2.2287807
• 摩尔折射率: 92.7057 cm^3
• 极化性: 30.331215 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.94
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2