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

• ChemBase编号: 754704
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C1(=O)Nc2c(C1CC(=O)NCc1n[nH]c3c1CCC3)c(cc(c2)C)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1c(C)cc(c2)C)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H22N4O2/c1-10-6-11(2)18-13(19(25)21-15(18)7-10)8-17(24)20-9-16-12-4-3-5-14(12)22-23-16/h6-7,13H,3-5,8-9H2,1-2H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: HRDCUYGEZCULCZ-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-(4,6-dimethyl-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-(4,6-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
• 别名: 2-(4,6-dimethyl-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: 12.830894
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0647352
• LogD (pH = 7.4): 2.0648448
• Log P: 2.0648477
• 摩尔折射率: 97.9176 cm^3
• 极化性: 35.787853 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: 1.48
• LOG S: -2.93
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4