N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 584987
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCn1[nH]c(=O)ccc1=O
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C18H20N4O3/c1-10-8-11(2)16-13(9-10)12(3)17(20-16)18(25)19-6-7-22-15(24)5-4-14(23)21-22/h4-5,8-9,20H,6-7H2,1-3H3,(H,19,25)(H,21,23)
• InChIKey: JKMNKWJFKRNAQT-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]-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.85
• LOG S: -4.11
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 3
• LogD (pH = 5.5): 1.4447768
• LogD (pH = 7.4): 1.4445378
• Log P: 1.44478
• 摩尔折射率: 95.6998 cm^3
• 极化性: 36.1631 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.600766
• 质子受体: 3