N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 667434
• 分子式: C19H16FN5O
• 平均质量: 349.3616432
• 单一同位素质量: 349.13388838
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H16FN5O/c1-11(18-22-14-8-4-5-9-15(14)23-18)21-19(26)17-10-16(24-25-17)12-6-2-3-7-13(12)20/h2-11H,1H3,(H,21,26)(H,22,23)(H,24,25)
• InChIKey: DAOAIIFBFRMUQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-5-(2-fluorophenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.064216
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9905155
• LogD (pH = 7.4): 3.0895271
• Log P: 3.1001868
• 摩尔折射率: 95.9226 cm^3
• 极化性: 38.17169 Å^3
• 极化表面积: 86.46 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: 3
• 质子供体: 3
• Log P: 2.58
• LOG S: -3.95
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4