5-fluoro-1-methyl-3-[2-(morpholin-4-ylmethyl)phenyl]-1H-indazole

• ChemBase编号: 742563
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: n1c(c2c(n1C)ccc(c2)F)c1c(CN2CCOCC2)cccc1
• Canonical SMILES: Fc1ccc2c(c1)c(nn2C)c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C19H20FN3O/c1-22-18-7-6-15(20)12-17(18)19(21-22)16-5-3-2-4-14(16)13-23-8-10-24-11-9-23/h2-7,12H,8-11,13H2,1H3
• InChIKey: LATOQKNUBLRZCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1-methyl-3-[2-(morpholin-4-ylmethyl)phenyl]-1H-indazole
• IUPAC传统名: 5-fluoro-1-methyl-3-[2-(morpholin-4-ylmethyl)phenyl]indazole
• 别名: 5-fluoro-1-methyl-3-[2-(morpholin-4-ylmethyl)phenyl]-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5693954
• LogD (pH = 7.4): 3.0866125
• Log P: 3.3186576
• 摩尔折射率: 103.8869 cm^3
• 极化性: 37.721607 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.0
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3