N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-phenylpyridazin-3-amine

• ChemBase编号: 751175
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: n1n(cc(c1)CNc1nnc(c2ccccc2)cc1)C
• Canonical SMILES: Cn1ncc(c1)CNc1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C15H15N5/c1-20-11-12(10-17-20)9-16-15-8-7-14(18-19-15)13-5-3-2-4-6-13/h2-8,10-11H,9H2,1H3,(H,16,19)
• InChIKey: NJNAMUBGEIHETP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.563194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.020788
• LogD (pH = 7.4): 2.0283506
• Log P: 2.0284479
• 摩尔折射率: 92.5519 cm^3
• 极化性: 30.653803 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 1.89
• LOG S: -2.75
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4