(2S,3R)-2-{[5-(3-acetylphenoxymethyl)-1H-pyrazol-3-yl]formamido}-3-hydroxybutanamide

• ChemBase编号: 502758
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N[C@H](C(=O)N)[C@H](O)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1cccc(c1)C(=O)C)N[C@H](C(=O)N)[C@H](O)C
• InChI: InChI=1S/C17H20N4O5/c1-9(22)11-4-3-5-13(6-11)26-8-12-7-14(21-20-12)17(25)19-15(10(2)23)16(18)24/h3-7,10,15,23H,8H2,1-2H3,(H2,18,24)(H,19,25)(H,20,21)/t10-,15+/m1/s1
• InChIKey: LYRGWVNYANMINL-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-{[5-(3-acetylphenoxymethyl)-1H-pyrazol-3-yl]formamido}-3-hydroxybutanamide
• IUPAC传统名: (2S,3R)-2-{[5-(3-acetylphenoxymethyl)-1H-pyrazol-3-yl]formamido}-3-hydroxybutanamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.097613
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.60859126
• LogD (pH = 7.4): -0.61689687
• Log P: -0.608483
• 摩尔折射率: 93.0678 cm^3
• 极化性: 35.129543 Å^3
• 极化表面积: 147.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.61
• LOG S: -2.62
• 极化表面积: 147.4 Å^2
• 可自由旋转的化学键: 8