6-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-N-(propan-2-yl)pyridazin-3-amine

• ChemBase编号: 650576
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(n(ncc1)C)c1cc(c2nnc(NC(C)C)cc2)ccc1
• Canonical SMILES: CC(Nc1ccc(nn1)c1cccc(c1)c1ccnn1C)C
• InChI: InChI=1S/C17H19N5/c1-12(2)19-17-8-7-15(20-21-17)13-5-4-6-14(11-13)16-9-10-18-22(16)3/h4-12H,1-3H3,(H,19,21)
• InChIKey: CFWGEHACGVNUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-N-(propan-2-yl)pyridazin-3-amine
• IUPAC传统名: N-isopropyl-6-[3-(2-methylpyrazol-3-yl)phenyl]pyridazin-3-amine
• 别名: N-isopropyl-6-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 19.020473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.636771
• LogD (pH = 7.4): 2.644485
• Log P: 2.6445844
• 摩尔折射率: 102.1204 cm^3
• 极化性: 35.75099 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: 2.94
• LOG S: -3.85
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4