3-(3-methoxyphenyl)-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 606203
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1(C(=O)NC2C(=O)Nc3c2c(ccc3)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC1C(=O)Nc2c1c(C)ccc2
• InChI: InChI=1S/C20H18N4O3/c1-11-5-3-8-15-16(11)18(20(26)22-15)23-19(25)14-10-21-24-17(14)12-6-4-7-13(9-12)27-2/h3-10,18H,1-2H3,(H,21,24)(H,22,26)(H,23,25)
• InChIKey: LDTVSEVCSHUNEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-(4-methyl-2-oxo-1,3-dihydroindol-3-yl)-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.66387
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6159875
• LogD (pH = 7.4): 2.6137006
• Log P: 2.6160407
• 摩尔折射率: 102.6509 cm^3
• 极化性: 38.94537 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.65
• LOG S: -4.11
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 4