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

• ChemBase编号: 318688
• 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)c1c(O)cccc1)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C20H17FN4O2/c1-25(11-14-9-12-8-13(21)6-7-16(12)22-14)20(27)18-10-17(23-24-18)15-4-2-3-5-19(15)26/h2-10,22,26H,11H2,1H3,(H,23,24)
• InChIKey: SGLPABIVVBWXRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.802836
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1106493
• LogD (pH = 7.4): 3.0941925
• Log P: 3.1108718
• 摩尔折射率: 101.0328 cm^3
• 极化性: 39.65706 Å^3
• 极化表面积: 85.01 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: 1.04
• LOG S: -2.17
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4