3-(2-hydroxyphenyl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 721789
• 分子式: C18H14F3N3O2
• 平均质量: 361.3178696
• 单一同位素质量: 361.10381136
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N[C@@H](C(F)(F)F)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N[C@@H](C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C18H14F3N3O2/c19-18(20,21)16(11-6-2-1-3-7-11)22-17(26)14-10-13(23-24-14)12-8-4-5-9-15(12)25/h1-10,16,25H,(H,22,26)(H,23,24)/t16-/m1/s1
• InChIKey: GJUUWEJFAUUCFH-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[(1R)-2,2,2-trifluoro-1-phenylethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.809626
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.7403748
• LogD (pH = 7.4): 3.7241676
• Log P: 3.7405941
• 摩尔折射率: 90.076 cm^3
• 极化性: 33.997746 Å^3
• 极化表面积: 78.01 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: 2.65
• LOG S: -3.52
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5