3-(1H-imidazol-4-yl)-2-{[3-(5-methylfuran-2-yl)-1H-pyrazol-5-yl]formamido}propanoic acid

• ChemBase编号: 773057
• 分子式: C15H15N5O4
• 平均质量: 329.3107
• 单一同位素质量: 329.11240399
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NC(C(=O)O)Cc1nc[nH]c1
• Canonical SMILES: OC(=O)C(NC(=O)c1[nH]nc(c1)c1ccc(o1)C)Cc1c[nH]cn1
• InChI: InChI=1S/C15H15N5O4/c1-8-2-3-13(24-8)10-5-11(20-19-10)14(21)18-12(15(22)23)4-9-6-16-7-17-9/h2-3,5-7,12H,4H2,1H3,(H,16,17)(H,18,21)(H,19,20)(H,22,23)
• InChIKey: IZLKLUUQIHSGAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-4-yl)-2-{[3-(5-methylfuran-2-yl)-1H-pyrazol-5-yl]formamido}propanoic acid
• IUPAC传统名: 3-(1H-imidazol-4-yl)-2-{[5-(5-methylfuran-2-yl)-2H-pyrazol-3-yl]formamido}propanoic acid
• 别名: N-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}histidine

理论计算性质

JChem

• 摩尔折射率: 83.4773 cm^3
• 极化性: 32.097088 Å^3
• 极化表面积: 136.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.7113214
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.1266303
• LogD (pH = 7.4): -2.0045564
• Log P: -1.0925705

Provided by Chembridge

• 极化表面积: 136.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 4
• Log P: -0.79
• LOG S: -2.24