N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2-dimethyl-2-(morpholin-4-yl)propanamide

• ChemBase编号: 319538
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: n1(ncc(c1)CN(C(=O)C(N1CCOCC1)(C)C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)C(N1CCOCC1)(C)C)C
• InChI: InChI=1S/C19H25FN4O2/c1-19(2,23-8-10-26-11-9-23)18(25)22(3)13-15-12-21-24(14-15)17-6-4-16(20)5-7-17/h4-7,12,14H,8-11,13H2,1-3H3
• InChIKey: DUOVOCQIDUFCBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2-dimethyl-2-(morpholin-4-yl)propanamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N,2-dimethyl-2-(morpholin-4-yl)propanamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2-dimethyl-2-(4-morpholinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3140374
• LogD (pH = 7.4): 2.02126
• Log P: 2.0445855
• 摩尔折射率: 99.1607 cm^3
• 极化性: 38.177578 Å^3
• 极化表面积: 50.6 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: 1.34
• LOG S: -2.97
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5