N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2,1-benzoxazole-3-carboxamide

• ChemBase编号: 787600
• 分子式: C19H15FN4O2
• 平均质量: 350.3464032
• 单一同位素质量: 350.11790396
• SMILES: c1(c2c(no1)cccc2)C(=O)Nc1n(ncc1C)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc(c1NC(=O)c1onc2c1cccc2)C
• InChI: InChI=1S/C19H15FN4O2/c1-12-10-21-24(11-13-5-4-6-14(20)9-13)18(12)22-19(25)17-15-7-2-3-8-16(15)23-26-17/h2-10H,11H2,1H3,(H,22,25)
• InChIKey: UWMZXQYFMUVQCT-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}-2,1-benzoxazole-3-carboxamide
• IUPAC传统名: N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}-2,1-benzoxazole-3-carboxamide
• 别名: N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2,1-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.13521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.622697
• LogD (pH = 7.4): 3.6226752
• Log P: 3.6227517
• 摩尔折射率: 107.0161 cm^3
• 极化性: 36.048313 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.89
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4