N-[2-(1H-indol-1-yl)ethyl]-N,1-dimethyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 776427
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(n1)C)CCn1ccc2c1cccc2
• InChI: InChI=1S/C17H18N4O2/c1-19(17(23)14-7-8-16(22)20(2)18-14)11-12-21-10-9-13-5-3-4-6-15(13)21/h3-10H,11-12H2,1-2H3
• InChIKey: ZYRIRZQVJHNNOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N,1-dimethyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N,1-dimethyl-6-oxopyridazine-3-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N,1-dimethyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.650941
• LogD (pH = 7.4): 1.650941
• Log P: 1.650941
• 摩尔折射率: 88.8168 cm^3
• 极化性: 34.275425 Å^3
• 极化表面积: 57.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.21
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4