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

• ChemBase编号: 474545
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NCCn1[nH]c(=O)ccc1=O)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C17H17FN4O3/c1-10-12(11-3-2-4-13(18)17(11)20-10)9-15(24)19-7-8-22-16(25)6-5-14(23)21-22/h2-6,20H,7-9H2,1H3,(H,19,24)(H,21,23)
• InChIKey: CIYZNWJCENFONX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.657294
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.30694064
• LogD (pH = 7.4): 0.30673063
• Log P: 0.30694333
• 摩尔折射率: 90.1162 cm^3
• 极化性: 34.386982 Å^3
• 极化表面积: 94.3 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: 1.84
• LOG S: -3.29
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5