2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 495210
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)Cc1c(=O)[nH][nH]c(=O)c1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)Cc1cc(=O)[nH][nH]c1=O)C
• InChI: InChI=1S/C19H22N4O3/c1-4-15-11(3)14-6-10(2)5-13(18(14)21-15)9-20-16(24)7-12-8-17(25)22-23-19(12)26/h5-6,8,21H,4,7,9H2,1-3H3,(H,20,24)(H,22,25)(H,23,26)
• InChIKey: STIBGKVLCMKOMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-(3,6-dioxo-1,2-dihydropyridazin-4-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-4-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.2513
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.294805
• LogD (pH = 7.4): 1.2942704
• Log P: 1.2948118
• 摩尔折射率: 99.449 cm^3
• 极化性: 38.203175 Å^3
• 极化表面积: 103.09 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: 4
• Log P: 2.11
• LOG S: -3.59
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 5