N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-6-oxo-N-(pyridin-3-ylmethyl)-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 825747
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)N(Cc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C20H18N4O4/c1-23-19(25)7-5-16(22-23)20(26)24(12-15-3-2-8-21-10-15)11-14-4-6-17-18(9-14)28-13-27-17/h2-10H,11-13H2,1H3
• InChIKey: LEDRZLWVNGRGGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-6-oxo-N-(pyridin-3-ylmethyl)-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-methyl-6-oxo-N-(pyridin-3-ylmethyl)pyridazine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-6-oxo-N-(pyridin-3-ylmethyl)-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3090389
• LogD (pH = 7.4): 1.3802801
• Log P: 1.3812894
• 摩尔折射率: 101.5798 cm^3
• 极化性: 38.425163 Å^3
• 极化表面积: 84.33 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: 6
• 质子供体: 0
• Log P: 0.27
• LOG S: -2.2
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5