N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 532200
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)C2=NNC(=O)CC2)cccc1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C16H17N5O2/c1-11-17-8-9-21(11)14-5-3-2-4-12(14)10-18-16(23)13-6-7-15(22)20-19-13/h2-5,8-9H,6-7,10H2,1H3,(H,18,23)(H,20,22)
• InChIKey: HVAMGCXDWCUJNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.640193
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38688108
• LogD (pH = 7.4): 0.4311112
• Log P: 0.56473035
• 摩尔折射率: 94.8829 cm^3
• 极化性: 32.64975 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.37
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 4