3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-6-phenylpyridazine

• ChemBase编号: 523122
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: n1nc(Oc2c(c(CN3CCCC3)ccc2)F)ccc1c1ccccc1
• Canonical SMILES: Fc1c(cccc1CN1CCCC1)Oc1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C21H20FN3O/c22-21-17(15-25-13-4-5-14-25)9-6-10-19(21)26-20-12-11-18(23-24-20)16-7-2-1-3-8-16/h1-3,6-12H,4-5,13-15H2
• InChIKey: NQGWFZHPPLWJKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-6-phenylpyridazine
• IUPAC传统名: 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-6-phenylpyridazine
• 别名: 3-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-6-phenylpyridazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1205614
• LogD (pH = 7.4): 3.850402
• Log P: 4.39352
• 摩尔折射率: 101.383 cm^3
• 极化性: 39.48804 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.95
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5