(2S)-2-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]amino}-3-(4-hydroxyphenyl)propanamide

• ChemBase编号: 850321
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C17H23N5O3/c1-4-22-11(3)15(10(2)21-22)20-17(25)19-14(16(18)24)9-12-5-7-13(23)8-6-12/h5-8,14,23H,4,9H2,1-3H3,(H2,18,24)(H2,19,20,25)/t14-/m0/s1
• InChIKey: KKARHTJUDLFXMP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]amino}-3-(4-hydroxyphenyl)propanamide
• IUPAC传统名: (2S)-2-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)carbamoyl]amino}-3-(4-hydroxyphenyl)propanamide
• 别名: N-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)amino]carbonyl}-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 9.497972
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.8085211
• LogD (pH = 7.4): 0.80581325
• Log P: 0.8092522
• 摩尔折射率: 106.8882 cm^3
• 极化性: 35.413864 Å^3
• 极化表面积: 122.27 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: 1.13
• LOG S: -2.1
• 极化表面积: 122.27 Å^2
• 可自由旋转的化学键: 6