1-{4-[1-(3-fluorophenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 849096
• 分子式: C17H16FN9O
• 平均质量: 381.3670432
• 单一同位素质量: 381.1461844
• SMILES: c1(c2c(n3nnnc3)n[nH]c2)nc(nn1c1cc(F)ccc1)C1CCOCC1
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1c1c[nH]nc1n1cnnn1)C1CCOCC1
• InChI: InChI=1S/C17H16FN9O/c18-12-2-1-3-13(8-12)27-16(21-15(23-27)11-4-6-28-7-5-11)14-9-19-22-17(14)26-10-20-24-25-26/h1-3,8-11H,4-7H2,(H,19,22)
• InChIKey: RRWYXZZMMYPWSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(3-fluorophenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-{4-[2-(3-fluorophenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1H-pyrazol-3-yl}-1,2,3,4-tetrazole
• 别名: 1-{4-[1-(3-fluorophenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}-1H-tetrazole

理论计算性质

JChem

• Acid pKa: 13.791082
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2380488
• LogD (pH = 7.4): 2.2380793
• Log P: 2.2380798
• 摩尔折射率: 113.2227 cm^3
• 极化性: 37.112156 Å^3
• 极化表面积: 112.22 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: 7
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.37
• 极化表面积: 112.22 Å^2
• 可自由旋转的化学键: 4