1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-(1H-indazol-3-yl)ethan-1-one

• ChemBase编号: 637281
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: n1c(CC(=O)N2CC(OCC2)Cc2cc(F)ccc2)c2c([nH]1)cccc2
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H20FN3O2/c21-15-5-3-4-14(10-15)11-16-13-24(8-9-26-16)20(25)12-19-17-6-1-2-7-18(17)22-23-19/h1-7,10,16H,8-9,11-13H2,(H,22,23)
• InChIKey: YQINBUAJTNCKPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-(1H-indazol-3-yl)ethan-1-one
• IUPAC传统名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-(1H-indazol-3-yl)ethanone
• 别名: 3-{2-[2-(3-fluorobenzyl)-4-morpholinyl]-2-oxoethyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 11.712283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9574108
• LogD (pH = 7.4): 2.957398
• Log P: 2.9574187
• 摩尔折射率: 96.953 cm^3
• 极化性: 37.94168 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.72
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4