2-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-(pyrrolidine-1-carbonyl)pyrazine

• ChemBase编号: 680434
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(C(=O)N2CCCC2)nc(c2cc(cc(c2)F)OCC(C)C)cnc1
• Canonical SMILES: CC(COc1cc(F)cc(c1)c1cncc(n1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C19H22FN3O2/c1-13(2)12-25-16-8-14(7-15(20)9-16)17-10-21-11-18(22-17)19(24)23-5-3-4-6-23/h7-11,13H,3-6,12H2,1-2H3
• InChIKey: MLYFMSPWTSVJMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-(pyrrolidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-[3-fluoro-5-(2-methylpropoxy)phenyl]-6-(pyrrolidine-1-carbonyl)pyrazine
• 别名: 2-(3-fluoro-5-isobutoxyphenyl)-6-(pyrrolidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8899505
• LogD (pH = 7.4): 2.8899508
• Log P: 2.8899508
• 摩尔折射率: 92.973 cm^3
• 极化性: 36.664013 Å^3
• 极化表面积: 55.32 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: 2.66
• LOG S: -3.98
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5