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

• ChemBase编号: 501421
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: n1(ncc(c1)CN(C(=O)COCC1OCCC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)COCC1CCCO1)C
• InChI: InChI=1S/C18H22FN3O3/c1-21(18(23)13-24-12-17-3-2-8-25-17)10-14-9-20-22(11-14)16-6-4-15(19)5-7-16/h4-7,9,11,17H,2-3,8,10,12-13H2,1H3
• InChIKey: BEBOLDITGUDOGC-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-(oxolan-2-ylmethoxy)acetamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-2-(oxolan-2-ylmethoxy)acetamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(tetrahydro-2-furanylmethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 19.806065
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6144935
• LogD (pH = 7.4): 1.6145245
• Log P: 1.6145248
• 摩尔折射率: 92.1581 cm^3
• 极化性: 35.52916 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.6
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7