6-(2-methoxyphenyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]pyridazin-3-amine

• ChemBase编号: 852205
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(cn(nc1)C)C(Nc1nnc(c2c(OC)cccc2)cc1)C
• Canonical SMILES: COc1ccccc1c1ccc(nn1)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C17H19N5O/c1-12(13-10-18-22(2)11-13)19-17-9-8-15(20-21-17)14-6-4-5-7-16(14)23-3/h4-12H,1-3H3,(H,19,21)
• InChIKey: CUIJFMSTRVPGKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyphenyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]pyridazin-3-amine
• IUPAC传统名: 6-(2-methoxyphenyl)-N-[1-(1-methylpyrazol-4-yl)ethyl]pyridazin-3-amine
• 别名: 6-(2-methoxyphenyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 16.728413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2834456
• LogD (pH = 7.4): 2.2873023
• Log P: 2.2873516
• 摩尔折射率: 103.4339 cm^3
• 极化性: 35.001022 Å^3
• 极化表面积: 64.86 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: 1
• Log P: 1.41
• LOG S: -2.66
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5