N,1-dimethyl-6-oxo-N-(quinolin-3-ylmethyl)-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 841501
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1cc2c(nc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(n1)C)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C17H16N4O2/c1-20(17(23)15-7-8-16(22)21(2)19-15)11-12-9-13-5-3-4-6-14(13)18-10-12/h3-10H,11H2,1-2H3
• InChIKey: SOFCHLOSWXPKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-6-oxo-N-(quinolin-3-ylmethyl)-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N,1-dimethyl-6-oxo-N-(quinolin-3-ylmethyl)pyridazine-3-carboxamide
• 别名: N,1-dimethyl-6-oxo-N-(3-quinolinylmethyl)-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3895973
• LogD (pH = 7.4): 1.4086608
• Log P: 1.4089099
• 摩尔折射率: 87.2785 cm^3
• 极化性: 33.84269 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.02
• LOG S: -2.97
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3