3-(4-fluorophenyl)-N-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 839290
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N(CCN1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccc(cc1)F)CCN1CCOCC1
• InChI: InChI=1S/C17H21FN4O2/c1-21(6-7-22-8-10-24-11-9-22)17(23)16-12-15(19-20-16)13-2-4-14(18)5-3-13/h2-5,12H,6-11H2,1H3,(H,19,20)
• InChIKey: IDQQLNOXLDJKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-methyl-N-[2-(morpholin-4-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-methyl-N-[2-(4-morpholinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.406851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77742916
• LogD (pH = 7.4): 1.4461383
• Log P: 1.4713451
• 摩尔折射率: 90.5689 cm^3
• 极化性: 34.965317 Å^3
• 极化表面积: 61.46 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: 1
• Log P: -0.06
• LOG S: -2.88
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5