3-[6-(cyclopropylamino)pyridazin-3-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 432317
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1nc(NC2CC2)ccc1c1cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ccc(nn1)NC1CC1
• InChI: InChI=1S/C20H26N4O/c25-18-12-14(4-5-16-3-1-2-10-21-16)11-15(13-18)19-8-9-20(24-23-19)22-17-6-7-17/h8-9,11-13,16-17,21,25H,1-7,10H2,(H,22,24)
• InChIKey: QQPHVRGFEOCHMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(cyclopropylamino)pyridazin-3-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[6-(cyclopropylamino)pyridazin-3-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-[6-(cyclopropylamino)pyridazin-3-yl]-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.558238
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.006692714
• LogD (pH = 7.4): 0.5951701
• Log P: 2.3904421
• 摩尔折射率: 102.6442 cm^3
• 极化性: 39.66688 Å^3
• 极化表面积: 70.07 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: 3
• Log P: 2.76
• LOG S: -2.44
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 6