N-[(2-methoxyphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 482130
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1ccc(=O)[nH]n1)Cc1cccnc1
• InChI: InChI=1S/C19H18N4O3/c1-26-17-7-3-2-6-15(17)13-23(12-14-5-4-10-20-11-14)19(25)16-8-9-18(24)22-21-16/h2-11H,12-13H2,1H3,(H,22,24)
• InChIKey: KMZNADVWUQWZOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.696285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3044336
• LogD (pH = 7.4): 1.3737597
• Log P: 1.3767086
• 摩尔折射率: 97.3794 cm^3
• 极化性: 36.612354 Å^3
• 极化表面积: 83.89 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: 0.32
• LOG S: -2.04
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6