3-chloro-6-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridazine

• ChemBase编号: 840916
• 分子式: C15H14Cl2FN3O
• 平均质量: 342.1955632
• 单一同位素质量: 341.04979566
• SMILES: c1(c(cc(cc1F)Oc1nnc(Cl)cc1)Cl)CN1CCCC1
• Canonical SMILES: Clc1ccc(nn1)Oc1cc(F)c(c(c1)Cl)CN1CCCC1
• InChI: InChI=1S/C15H14Cl2FN3O/c16-12-7-10(22-15-4-3-14(17)19-20-15)8-13(18)11(12)9-21-5-1-2-6-21/h3-4,7-8H,1-2,5-6,9H2
• InChIKey: NPSMFXBUDLOHLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridazine
• IUPAC传统名: 3-chloro-6-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridazine
• 别名: 3-chloro-6-[3-chloro-5-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2361846
• LogD (pH = 7.4): 3.629906
• Log P: 3.7887108
• 摩尔折射率: 87.2897 cm^3
• 极化性: 32.452946 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -3.65
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4