N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 445508
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: C(=O)(c1n[nH]c(=O)cc1)N(Cc1c(ccc(c1)OC)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1CN(C(=O)c1ccc(=O)[nH]n1)C1CCCC1)OC
• InChI: InChI=1S/C19H23N3O4/c1-25-15-7-9-17(26-2)13(11-15)12-22(14-5-3-4-6-14)19(24)16-8-10-18(23)21-20-16/h7-11,14H,3-6,12H2,1-2H3,(H,21,23)
• InChIKey: DDALZTXSPQYUIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-6-oxo-1H-pyridazine-3-carboxamide
• 别名: N-cyclopentyl-N-(2,5-dimethoxybenzyl)-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.696295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0669138
• LogD (pH = 7.4): 2.064999
• Log P: 2.0669384
• 摩尔折射率: 97.8001 cm^3
• 极化性: 37.091545 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.18
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 6