N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 469303
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: C1(C(=O)Nc2c1c(ccc2)C)NC(=O)c1n[nH]c(c1)COc1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1)NC1C(=O)Nc2c1c(C)ccc2
• InChI: InChI=1S/C20H18N4O3/c1-12-6-5-9-15-17(12)18(20(26)21-15)22-19(25)16-10-13(23-24-16)11-27-14-7-3-2-4-8-14/h2-10,18H,11H2,1H3,(H,21,26)(H,22,25)(H,23,24)
• InChIKey: WMXYKUBJJYJRQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(4-methyl-2-oxo-1,3-dihydroindol-3-yl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.092925
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6131804
• LogD (pH = 7.4): 2.6047883
• Log P: 2.6132896
• 摩尔折射率: 102.0048 cm^3
• 极化性: 37.60847 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.18
• LOG S: -2.85
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5