N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(4,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methylacetamide

• ChemBase编号: 578726
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1c2c(C(C1=O)CC(=O)N(Cc1c3c(n[nH]1)CCC3)C)c(ccc2C)C
• Canonical SMILES: O=C1Nc2c(C1CC(=O)N(Cc1[nH]nc3c1CCC3)C)c(C)ccc2C
• InChI: InChI=1S/C20H24N4O2/c1-11-7-8-12(2)19-18(11)14(20(26)21-19)9-17(25)24(3)10-16-13-5-4-6-15(13)22-23-16/h7-8,14H,4-6,9-10H2,1-3H3,(H,21,26)(H,22,23)
• InChIKey: BPCXYHNDJZXJNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(4,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methylacetamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(4,7-dimethyl-2-oxo-1,3-dihydroindol-3-yl)-N-methylacetamide
• 别名: 2-(4,7-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.881755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2360966
• LogD (pH = 7.4): 2.236864
• Log P: 2.2368753
• 摩尔折射率: 102.7587 cm^3
• 极化性: 37.62491 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.66
• LOG S: -3.19
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4