3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 525035
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: c12c(noc1CCN(C2)C(=O)CCc1nc(n[nH]1)Cl)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1)CCc1[nH]nc(n1)Cl
• InChI: InChI=1S/C17H16ClN5O2/c18-17-19-14(20-21-17)6-7-15(24)23-9-8-13-12(10-23)16(22-25-13)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,19,20,21)
• InChIKey: HBCHFLCEPRVMCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-(5-chloro-2H-1,2,4-triazol-3-yl)-1-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 5-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-3-phenyl-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 8.375558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9405153
• LogD (pH = 7.4): 1.8985293
• Log P: 1.9410799
• 摩尔折射率: 95.484 cm^3
• 极化性: 36.34148 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.26
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4