(2S)-3-(4-hydroxyphenyl)-2-{[3-(4-methylphenyl)-1H-pyrazol-5-yl]formamido}propanamide

• ChemBase编号: 760561
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H20N4O3/c1-12-2-6-14(7-3-12)16-11-18(24-23-16)20(27)22-17(19(21)26)10-13-4-8-15(25)9-5-13/h2-9,11,17,25H,10H2,1H3,(H2,21,26)(H,22,27)(H,23,24)/t17-/m0/s1
• InChIKey: JEHZJEVTLVRSDV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(4-hydroxyphenyl)-2-{[3-(4-methylphenyl)-1H-pyrazol-5-yl]formamido}propanamide
• IUPAC传统名: (2S)-3-(4-hydroxyphenyl)-2-{[5-(4-methylphenyl)-2H-pyrazol-3-yl]formamido}propanamide
• 别名: N-{[3-(4-methylphenyl)-1H-pyrazol-5-yl]carbonyl}-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 9.163047
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.4106965
• LogD (pH = 7.4): 2.4034677
• Log P: 2.4108105
• 摩尔折射率: 102.404 cm^3
• 极化性: 39.61556 Å^3
• 极化表面积: 121.1 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: 1.39
• LOG S: -2.46
• 极化表面积: 121.1 Å^2
• 可自由旋转的化学键: 6