3-chloro-6-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridazine

• ChemBase编号: 614888
• 分子式: C15H15ClFN3O
• 平均质量: 307.7505032
• 单一同位素质量: 307.08876802
• SMILES: n1nc(Cl)ccc1Oc1c(cc(CN2CCCC2)cc1)F
• Canonical SMILES: Clc1ccc(nn1)Oc1ccc(cc1F)CN1CCCC1
• InChI: InChI=1S/C15H15ClFN3O/c16-14-5-6-15(19-18-14)21-13-4-3-11(9-12(13)17)10-20-7-1-2-8-20/h3-6,9H,1-2,7-8,10H2
• InChIKey: KOXRRWLBJCUTGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridazine
• IUPAC传统名: 3-chloro-6-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenoxy]pyridazine
• 别名: 3-chloro-6-[2-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): 0.61904633
• LogD (pH = 7.4): 2.3913517
• Log P: 3.1846662
• 摩尔折射率: 82.4849 cm^3
• 极化性: 30.517809 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: 3.03
• LOG S: -3.02
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4