2-{[6-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)pyridazin-3-yl](methyl)amino}ethan-1-ol

• ChemBase编号: 753441
• 分子式: C14H13F2N3O3
• 平均质量: 309.2681264
• 单一同位素质量: 309.09249773
• SMILES: C1(Oc2c(O1)ccc(c2)c1nnc(N(CCO)C)cc1)(F)F
• Canonical SMILES: OCCN(c1ccc(nn1)c1ccc2c(c1)OC(O2)(F)F)C
• InChI: InChI=1S/C14H13F2N3O3/c1-19(6-7-20)13-5-3-10(17-18-13)9-2-4-11-12(8-9)22-14(15,16)21-11/h2-5,8,20H,6-7H2,1H3
• InChIKey: CFRGNRUAPOIKQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[6-(2,2-difluoro-2H-1,3-benzodioxol-5-yl)pyridazin-3-yl](methyl)amino}ethan-1-ol
• IUPAC传统名: 2-{[6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridazin-3-yl](methyl)amino}ethanol
• 别名: 2-[[6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridazin-3-yl](methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.577092
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.83159
• LogD (pH = 7.4): 2.8371847
• Log P: 2.8372564
• 摩尔折射率: 73.3998 cm^3
• 极化性: 28.754574 Å^3
• 极化表面积: 67.71 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.41
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 4