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

• ChemBase编号: 642841
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1c(scc1C)C(Nc1nnc(c2c(OC)cccc2)cc1)C
• Canonical SMILES: COc1ccccc1c1ccc(nn1)NC(c1scc(n1)C)C
• InChI: InChI=1S/C17H18N4OS/c1-11-10-23-17(18-11)12(2)19-16-9-8-14(20-21-16)13-6-4-5-7-15(13)22-3/h4-10,12H,1-3H3,(H,19,21)
• InChIKey: UGPXYKLQBQZMQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4577055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8712707
• LogD (pH = 7.4): 2.874963
• Log P: 2.8750103
• 摩尔折射率: 93.7325 cm^3
• 极化性: 35.958725 Å^3
• 极化表面积: 59.93 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: 2.98
• LOG S: -4.12
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5