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

• ChemBase编号: 831328
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1nc(NCCc2nc[nH]c2)ccc1c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H17N5O/c1-22-15-5-3-2-4-13(15)14-6-7-16(21-20-14)18-9-8-12-10-17-11-19-12/h2-7,10-11H,8-9H2,1H3,(H,17,19)(H,18,21)
• InChIKey: ZTZKKAWUXQXKNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.448632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7893956
• LogD (pH = 7.4): 1.5708785
• Log P: 1.6429312
• 摩尔折射率: 87.2437 cm^3
• 极化性: 33.171375 Å^3
• 极化表面积: 75.72 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: 2
• Log P: 1.3
• LOG S: -2.46
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6