N,1-dimethyl-6-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 411139
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(n1)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H17N5O2/c1-20(17(24)15-7-8-16(23)21(2)19-15)12-13-5-3-6-14(11-13)22-10-4-9-18-22/h3-11H,12H2,1-2H3
• InChIKey: RGEPPEXBVMAHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-6-oxo-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N,1-dimethyl-6-oxo-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyridazine-3-carboxamide
• 别名: N,1-dimethyl-6-oxo-N-[3-(1H-pyrazol-1-yl)benzyl]-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.07
• LOG S: -2.93
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 91.7189 cm^3
• 极化性: 34.31112 Å^3
• 极化表面积: 70.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3370166
• LogD (pH = 7.4): 1.337073
• Log P: 1.3370737