N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 343557
• 分子式: C19H16FN5O2
• 平均质量: 365.3610432
• 单一同位素质量: 365.128803
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H16FN5O2/c1-27-13-5-2-11(3-6-13)15-9-17(25-24-15)19(26)21-10-18-22-14-7-4-12(20)8-16(14)23-18/h2-9H,10H2,1H3,(H,21,26)(H,22,23)(H,24,25)
• InChIKey: OMYTZKKDEXJHFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.449257
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2455108
• LogD (pH = 7.4): 2.3680909
• Log P: 2.3737514
• 摩尔折射率: 97.8919 cm^3
• 极化性: 38.83699 Å^3
• 极化表面积: 95.69 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: 4
• 质子供体: 3
• Log P: 1.74
• LOG S: -3.35
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 5