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

• ChemBase编号: 413076
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• Canonical SMILES: CCn1nc(cc1C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)C(C)C
• InChI: InChI=1S/C18H24N4O3/c1-4-22-16(10-14(21-22)11(2)3)18(25)20-15(17(19)24)9-12-5-7-13(23)8-6-12/h5-8,10-11,15,23H,4,9H2,1-3H3,(H2,19,24)(H,20,25)/t15-/m0/s1
• InChIKey: GAXIVICCEKFEEB-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.503952
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7195764
• LogD (pH = 7.4): 1.7163035
• Log P: 1.7196896
• 摩尔折射率: 106.3561 cm^3
• 极化性: 35.979877 Å^3
• 极化表面积: 110.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.07
• LOG S: -2.04
• 极化表面积: 110.24 Å^2
• 可自由旋转的化学键: 7