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

• ChemBase编号: 315656
• 分子式: C20H18FN5O2
• 平均质量: 379.3876232
• 单一同位素质量: 379.14445306
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCCCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H18FN5O2/c21-13-5-8-15-17(10-13)24-19(23-15)2-1-9-22-20(28)18-11-16(25-26-18)12-3-6-14(27)7-4-12/h3-8,10-11,27H,1-2,9H2,(H,22,28)(H,23,24)(H,25,26)
• InChIKey: OVSSMHFTPQPAEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.149426
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.5123131
• LogD (pH = 7.4): 2.7417998
• Log P: 2.7535312
• 摩尔折射率: 102.864 cm^3
• 极化性: 40.607067 Å^3
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.59
• LOG S: -2.74
• 极化表面积: 106.69 Å^2
• 可自由旋转的化学键: 6