N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoacetamide

• ChemBase编号: 684968
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)C(=O)Nc2c(cnn2CCCC)C)C(Cc2c1cccc2)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)C(=O)N1C(C)Cc2c1cccc2)C
• InChI: InChI=1S/C19H24N4O2/c1-4-5-10-22-17(13(2)12-20-22)21-18(24)19(25)23-14(3)11-15-8-6-7-9-16(15)23/h6-9,12,14H,4-5,10-11H2,1-3H3,(H,21,24)
• InChIKey: DEVQQSGBGBYVHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoacetamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoacetamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(2-methyl-2,3-dihydro-1H-indol-1-yl)-2-oxoacetamide

理论计算性质

JChem

• Log P: 3.2798533
• 摩尔折射率: 108.909 cm^3
• 极化性: 36.655468 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.062876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2797978
• LogD (pH = 7.4): 3.2798436

Provided by Chembridge

• Log P: 2.97
• LOG S: -4.22
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1