N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

• ChemBase编号: 575132
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: C1(=O)Nc2c(C1CC(=O)NCc1n[nH]c3c1CCC3)cc(cc2)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1cc(C)cc2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H20N4O2/c1-10-5-6-14-12(7-10)13(18(24)20-14)8-17(23)19-9-16-11-3-2-4-15(11)21-22-16/h5-7,13H,2-4,8-9H2,1H3,(H,19,23)(H,20,24)(H,21,22)
• InChIKey: WYXFEPLXQXDHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
• 别名: 2-(5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.863399
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5513139
• LogD (pH = 7.4): 1.5514235
• Log P: 1.5514264
• 摩尔折射率: 92.8764 cm^3
• 极化性: 34.02579 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 1.4
• LOG S: -2.76
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4