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

• ChemBase编号: 745404
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: n1(ncc(c1)CN(c1nnc(cc1)C)C)c1ccccc1
• Canonical SMILES: Cc1ccc(nn1)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C16H17N5/c1-13-8-9-16(19-18-13)20(2)11-14-10-17-21(12-14)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3
• InChIKey: GYHAFIJJNXXMKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3870265
• LogD (pH = 7.4): 2.419536
• Log P: 2.4199667
• 摩尔折射率: 86.0723 cm^3
• 极化性: 31.807915 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