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

• ChemBase编号: 568911
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: n1(ncc(c1)CN(C(=O)CC1OCCNC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)CC1CNCCO1)C
• InChI: InChI=1S/C17H21FN4O2/c1-21(17(23)8-16-10-19-6-7-24-16)11-13-9-20-22(12-13)15-4-2-14(18)3-5-15/h2-5,9,12,16,19H,6-8,10-11H2,1H3
• InChIKey: DGWPQCWVPOITPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8099407
• LogD (pH = 7.4): -0.1210802
• Log P: 0.9567873
• 摩尔折射率: 89.0284 cm^3
• 极化性: 34.50437 Å^3
• 极化表面积: 59.39 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: -0.12
• LOG S: -2.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5