2-fluoro-5-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}benzamide

• ChemBase编号: 425154
• 分子式: C18H16FN3O2
• 平均质量: 325.3369432
• 单一同位素质量: 325.12265499
• SMILES: c1(cc(c2cn(nc2)Cc2ccc(cc2)OC)ccc1F)C(=O)N
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C18H16FN3O2/c1-24-15-5-2-12(3-6-15)10-22-11-14(9-21-22)13-4-7-17(19)16(8-13)18(20)23/h2-9,11H,10H2,1H3,(H2,20,23)
• InChIKey: JOHPPDGLYAAOHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}benzamide
• IUPAC传统名: 2-fluoro-5-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}benzamide
• 别名: 2-fluoro-5-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 12.77046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6084244
• LogD (pH = 7.4): 2.6084764
• Log P: 2.6084752
• 摩尔折射率: 100.4682 cm^3
• 极化性: 34.43731 Å^3
• 极化表面积: 70.14 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: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.25
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 5