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

• ChemBase编号: 492623
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: n1(nc(cc1)C)CC(=O)N1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C17H20FN3O2/c1-13-5-6-21(19-13)12-17(22)20-7-8-23-16(11-20)10-14-3-2-4-15(18)9-14/h2-6,9,16H,7-8,10-12H2,1H3
• InChIKey: TUANXDWBTSHIQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 2-(3-fluorobenzyl)-4-[(3-methyl-1H-pyrazol-1-yl)acetyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.647086
• LogD (pH = 7.4): 1.6479605
• Log P: 1.6479717
• 摩尔折射率: 95.5818 cm^3
• 极化性: 32.246445 Å^3
• 极化表面积: 47.36 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: 2.41
• LOG S: -3.49
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4