1-[2-(4-fluorophenyl)morpholin-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 396562
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(c2ccc(cc2)F)OCC1)C)C
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H24FN3O2/c1-13-17(14(2)22(3)21-13)8-9-19(24)23-10-11-25-18(12-23)15-4-6-16(20)7-5-15/h4-7,18H,8-12H2,1-3H3
• InChIKey: SUPUZCJZUKGFMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)morpholin-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)morpholin-4-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 2-(4-fluorophenyl)-4-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1606853
• LogD (pH = 7.4): 2.1631737
• Log P: 2.1632056
• 摩尔折射率: 105.8005 cm^3
• 极化性: 35.754223 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.18
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4