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

• ChemBase编号: 453562
• 分子式: C20H17FN4O3
• 平均质量: 380.3723832
• 单一同位素质量: 380.12846864
• SMILES: C1(C(=O)Nc2c1c(ccc2)C)NC(=O)c1n[nH]c(c1)COc1c(F)cccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NC1C(=O)Nc2c1c(C)ccc2
• InChI: InChI=1S/C20H17FN4O3/c1-11-5-4-7-14-17(11)18(20(27)22-14)23-19(26)15-9-12(24-25-15)10-28-16-8-3-2-6-13(16)21/h2-9,18H,10H2,1H3,(H,22,27)(H,23,26)(H,24,25)
• InChIKey: FSEKJRUXVDHQCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.086595
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7558808
• LogD (pH = 7.4): 2.7473767
• Log P: 2.7559917
• 摩尔折射率: 102.2212 cm^3
• 极化性: 37.322826 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: -2.98
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5