2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide

• ChemBase编号: 468825
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C1(=O)Nc2c(C1CC(=O)NCCc1c3c(n[nH]1)CCCC3)ccc(c2)C
• Canonical SMILES: O=C(CC1C(=O)Nc2c1ccc(c2)C)NCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C20H24N4O2/c1-12-6-7-13-15(20(26)22-18(13)10-12)11-19(25)21-9-8-17-14-4-2-3-5-16(14)23-24-17/h6-7,10,15H,2-5,8-9,11H2,1H3,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: JZKTZEDEMMJPNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(6-methyl-2-oxo-1,3-dihydroindol-3-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide
• 别名: 2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.827614
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0034256
• LogD (pH = 7.4): 2.0042937
• Log P: 2.0043063
• 摩尔折射率: 102.2872 cm^3
• 极化性: 37.70199 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 1.48
• LOG S: -3.03
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5