N-[(2-methoxyphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 694143
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1=C(C(=O)N(Cc2c(OC)cccc2)Cc2cnccc2)CCC(=O)N1
• Canonical SMILES: COc1ccccc1CN(C(=O)C1=NNC(=O)CC1)Cc1cccnc1
• InChI: InChI=1S/C19H20N4O3/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/h2-7,10-11H,8-9,12-13H2,1H3,(H,22,24)
• InChIKey: DICYNHBCGGSELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-6-oxo-N-(pyridin-3-ylmethyl)-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-(2-methoxybenzyl)-6-oxo-N-(pyridin-3-ylmethyl)-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.64213
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1790557
• LogD (pH = 7.4): 1.2502753
• Log P: 1.2513067
• 摩尔折射率: 96.3094 cm^3
• 极化性: 36.856895 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: 1.98
• LOG S: -2.16
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 6