N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamide

• ChemBase编号: 828466
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(nc(ccc1=O)C)CC(=O)NCc1cc2c(c([nH]c2cc1)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C19H22N4O2/c1-4-16-13(3)15-9-14(6-7-17(15)21-16)10-20-18(24)11-23-19(25)8-5-12(2)22-23/h5-9,21H,4,10-11H2,1-3H3,(H,20,24)
• InChIKey: DXABNZAIHNXWQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(3-methyl-6-oxopyridazin-1-yl)acetamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-2-(3-methyl-6-oxopyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.269472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8802354
• LogD (pH = 7.4): 1.8802354
• Log P: 1.8802354
• 摩尔折射率: 98.5516 cm^3
• 极化性: 37.798817 Å^3
• 极化表面积: 77.56 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: 2
• Log P: 1.13
• LOG S: -2.63
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5