2-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-(1H-indol-3-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 778589
• 分子式: C17H14ClN5O3
• 平均质量: 371.77776
• 单一同位素质量: 371.07851701
• SMILES: c1(c2c[nH]c3c2cccc3)nc(n(n1)CC(=O)O)CCc1cc(no1)Cl
• Canonical SMILES: OC(=O)Cn1nc(nc1CCc1onc(c1)Cl)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H14ClN5O3/c18-14-7-10(26-22-14)5-6-15-20-17(21-23(15)9-16(24)25)12-8-19-13-4-2-1-3-11(12)13/h1-4,7-8,19H,5-6,9H2,(H,24,25)
• InChIKey: ONUJZCNUTDJRHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-(1H-indol-3-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[2-(3-chloro-1,2-oxazol-5-yl)ethyl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[2-(3-chloroisoxazol-5-yl)ethyl]-3-(1H-indol-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.206507
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8448437
• LogD (pH = 7.4): 0.110630624
• Log P: 3.159234
• 摩尔折射率: 117.8209 cm^3
• 极化性: 37.030735 Å^3
• 极化表面积: 109.83 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: 6
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.26
• 极化表面积: 109.83 Å^2
• 可自由旋转的化学键: 6