N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxane-4-carboxamide

• ChemBase编号: 856919
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: n1(ncc(c1)CN(C(=O)C1CCOCC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)C1CCOCC1)C
• InChI: InChI=1S/C17H20FN3O2/c1-20(17(22)14-6-8-23-9-7-14)11-13-10-19-21(12-13)16-4-2-15(18)3-5-16/h2-5,10,12,14H,6-9,11H2,1H3
• InChIKey: PSQRANVINLQHGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxane-4-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyloxane-4-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7910316
• LogD (pH = 7.4): 1.7910627
• Log P: 1.7910632
• 摩尔折射率: 86.2007 cm^3
• 极化性: 32.97513 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: 1.14
• LOG S: -2.49
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4