N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-6-(2-methoxyphenyl)pyridazin-3-amine

• ChemBase编号: 530533
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(nc(cc1C)C)CC(Nc1nnc(c2c(OC)cccc2)cc1)C
• Canonical SMILES: COc1ccccc1c1ccc(nn1)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C19H23N5O/c1-13-11-15(3)24(23-13)12-14(2)20-19-10-9-17(21-22-19)16-7-5-6-8-18(16)25-4/h5-11,14H,12H2,1-4H3,(H,20,22)
• InChIKey: GJYWWEWPJUCHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-6-(2-methoxyphenyl)pyridazin-3-amine
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-6-(2-methoxyphenyl)pyridazin-3-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-6-(2-methoxyphenyl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.415138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6884525
• LogD (pH = 7.4): 2.6954415
• Log P: 2.695531
• 摩尔折射率: 112.6515 cm^3
• 极化性: 38.532223 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.05
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6