N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 502768
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: N1=C(C(=O)NC(Cn2cncc2)c2ccccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C16H17N5O2/c22-15-7-6-13(19-20-15)16(23)18-14(10-21-9-8-17-11-21)12-4-2-1-3-5-12/h1-5,8-9,11,14H,6-7,10H2,(H,18,23)(H,20,22)
• InChIKey: OUSFULVOKWBRGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.604317
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11404314
• LogD (pH = 7.4): 0.5784242
• Log P: 0.6451951
• 摩尔折射率: 84.1045 cm^3
• 极化性: 32.063633 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.09
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 5