(2S)-2-amino-3-(4-hydroxyphenyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 563665
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: C(=O)(N(Cc1ccc(n2nccc2)cc1)C)[C@H](Cc1ccc(cc1)O)N
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N(Cc1ccc(cc1)n1cccn1)C)N
• InChI: InChI=1S/C20H22N4O2/c1-23(20(26)19(21)13-15-5-9-18(25)10-6-15)14-16-3-7-17(8-4-16)24-12-2-11-22-24/h2-12,19,25H,13-14,21H2,1H3/t19-/m0/s1
• InChIKey: UIWMYYCEDJAZBS-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-(4-hydroxyphenyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: (2S)-2-amino-3-(4-hydroxyphenyl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}propanamide
• 别名: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 9.5183935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18529478
• LogD (pH = 7.4): 1.5048
• Log P: 2.064655
• 摩尔折射率: 101.6871 cm^3
• 极化性: 39.547302 Å^3
• 极化表面积: 84.38 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: 2
• Log P: 1.73
• LOG S: -2.65
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 6