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

• ChemBase编号: 726638
• 分子式: C15H17FN4O4
• 平均质量: 336.3182832
• 单一同位素质量: 336.12338326
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N[C@H](C(=O)N)[C@H](O)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)c1n[nH]c(c1)COc1ccccc1F)O
• InChI: InChI=1S/C15H17FN4O4/c1-8(21)13(14(17)22)18-15(23)11-6-9(19-20-11)7-24-12-5-3-2-4-10(12)16/h2-6,8,13,21H,7H2,1H3,(H2,17,22)(H,18,23)(H,19,20)/t8-,13+/m1/s1
• InChIKey: DKLFSIMJSCGQIF-OQPBUACISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.097565
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.023536872
• LogD (pH = 7.4): -0.03184337
• Log P: -0.0234286
• 摩尔折射率: 82.8814 cm^3
• 极化性: 31.133453 Å^3
• 极化表面积: 130.33 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: 5
• 质子供体: 4
• Log P: -0.31
• LOG S: -2.7
• 极化表面积: 130.33 Å^2
• 可自由旋转的化学键: 7