1-ethyl-5-methyl-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 795250
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCCN1N=C(CCC1=O)c1ccccc1
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCCN1N=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-3-23-14(2)16(13-21-23)19(26)20-11-12-24-18(25)10-9-17(22-24)15-7-5-4-6-8-15/h4-8,13H,3,9-12H2,1-2H3,(H,20,26)
• InChIKey: OMRDOICKCDLPNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-methyl-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-5-methyl-N-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-ethyl-5-methyl-N-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.752788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0861915
• LogD (pH = 7.4): 1.0862556
• Log P: 1.0862566
• 摩尔折射率: 111.3959 cm^3
• 极化性: 37.195957 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 1.32
• LOG S: -2.9
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 6