N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-1H-indazole-3-carboxamide

• ChemBase编号: 792845
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(Cc1cc2c(CN(C2)C)cc1)C
• Canonical SMILES: CN1Cc2c(C1)cc(cc2)CN(C(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H20N4O/c1-22-11-14-8-7-13(9-15(14)12-22)10-23(2)19(24)18-16-5-3-4-6-17(16)20-21-18/h3-9H,10-12H2,1-2H3,(H,20,21)
• InChIKey: ZJHQWFBJIRCDLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]-1H-indazole-3-carboxamide
• 别名: N-methyl-N-[(2-methyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.198788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2051139
• LogD (pH = 7.4): 1.9129479
• Log P: 2.3972476
• 摩尔折射率: 96.2828 cm^3
• 极化性: 37.09723 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.28
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3