N,6-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyridazin-3-amine

• ChemBase编号: 756864
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: n1(nccc1)c1ccc(CN(c2nnc(cc2)C)C)cc1
• Canonical SMILES: Cc1ccc(nn1)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C16H17N5/c1-13-4-9-16(19-18-13)20(2)12-14-5-7-15(8-6-14)21-11-3-10-17-21/h3-11H,12H2,1-2H3
• InChIKey: OZRSEECQRVNCKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyridazin-3-amine
• IUPAC传统名: N,6-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyridazin-3-amine
• 别名: N,6-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]-3-pyridazinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3869343
• LogD (pH = 7.4): 2.4195347
• Log P: 2.4199667
• 摩尔折射率: 86.0723 cm^3
• 极化性: 31.80735 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.41
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4