N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 745271
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: N1=C(C(=O)NCc2c(N(Cc3ccccc3)C)nccc2)CCC(=O)N1
• Canonical SMILES: CN(c1ncccc1CNC(=O)C1=NNC(=O)CC1)Cc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-24(13-14-6-3-2-4-7-14)18-15(8-5-11-20-18)12-21-19(26)16-9-10-17(25)23-22-16/h2-8,11H,9-10,12-13H2,1H3,(H,21,26)(H,23,25)
• InChIKey: CWGZGTSMWJRFLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.639106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1992685
• LogD (pH = 7.4): 1.8641021
• Log P: 1.8878032
• 摩尔折射率: 99.6916 cm^3
• 极化性: 37.31247 Å^3
• 极化表面积: 86.69 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: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -4.51
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6