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

• ChemBase编号: 663820
• 分子式: C20H17FN4O2
• 平均质量: 364.3729832
• 单一同位素质量: 364.13355402
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCc1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C20H17FN4O2/c1-27-16-4-2-3-12(9-16)18-10-19(25-24-18)20(26)22-11-15-8-13-7-14(21)5-6-17(13)23-15/h2-10,23H,11H2,1H3,(H,22,26)(H,24,25)
• InChIKey: LLSWQOLNTXBWDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.355133
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0330136
• LogD (pH = 7.4): 3.0284183
• Log P: 3.0330899
• 摩尔折射率: 100.6184 cm^3
• 极化性: 39.72554 Å^3
• 极化表面积: 82.8 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: 3
• 质子供体: 3
• Log P: 2.25
• LOG S: -3.78
• 极化表面积: 82.8 Å^2
• 可自由旋转的化学键: 5