3,5-difluoro-N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 575204
• 分子式: C18H14F3N3O
• 平均质量: 345.3184696
• 单一同位素质量: 345.10889674
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1NC(=O)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C18H14F3N3O/c1-11-9-22-24(10-12-3-2-4-14(19)5-12)17(11)23-18(25)13-6-15(20)8-16(21)7-13/h2-9H,10H2,1H3,(H,23,25)
• InChIKey: ZSPOXOUYEMMZBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.259949
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2482247
• LogD (pH = 7.4): 4.2482758
• Log P: 4.248282
• 摩尔折射率: 100.0512 cm^3
• 极化性: 31.97847 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4