(2S)-2-cyclohexyl-2-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}acetic acid

• ChemBase编号: 834824
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N[C@H](C(=O)O)C1CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)O)N[C@H](C(=O)O)C1CCCCC1
• InChI: InChI=1S/C18H21N3O4/c22-13-8-6-11(7-9-13)14-10-15(21-20-14)17(23)19-16(18(24)25)12-4-2-1-3-5-12/h6-10,12,16,22H,1-5H2,(H,19,23)(H,20,21)(H,24,25)/t16-/m0/s1
• InChIKey: UCMQIDLEZQAGTE-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-cyclohexyl-2-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]formamido}acetic acid
• IUPAC传统名: (S)-cyclohexyl({[5-(4-hydroxyphenyl)-2H-pyrazol-3-yl]formamido})acetic acid
• 别名: (2S)-cyclohexyl({[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 3.7113116
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.0157348
• LogD (pH = 7.4): -0.50371253
• Log P: 2.8054805
• 摩尔折射率: 91.918 cm^3
• 极化性: 36.05415 Å^3
• 极化表面积: 115.31 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: 5
• 质子供体: 4
• Log P: 1.42
• LOG S: -2.34
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 5