N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3-(pyrimidin-2-yloxy)benzamide

• ChemBase编号: 659071
• 分子式: C22H18FN5O2
• 平均质量: 403.4090232
• 单一同位素质量: 403.14445306
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)c1cc(Oc2ncccn2)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1NC(=O)c1cccc(c1)Oc1ncccn1)C
• InChI: InChI=1S/C22H18FN5O2/c1-15-13-26-28(14-16-5-2-7-18(23)11-16)20(15)27-21(29)17-6-3-8-19(12-17)30-22-24-9-4-10-25-22/h2-13H,14H2,1H3,(H,27,29)
• InChIKey: QUWFXBLXYDAYGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-3-(pyrimidin-2-yloxy)benzamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-3-(pyrimidin-2-yloxy)benzamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-3-(pyrimidin-2-yloxy)benzamide

理论计算性质

JChem

• Acid pKa: 13.52747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2183824
• LogD (pH = 7.4): 4.21844
• Log P: 4.218441
• 摩尔折射率: 122.4695 cm^3
• 极化性: 41.08891 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.14
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6