5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-(oxolan-3-yl)-1-phenyl-1H-1,2,4-triazole

• ChemBase编号: 447797
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(c2n[nH]c3c2CCC3)nc(nn1c1ccccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)c1n[nH]c2c1CCC2)c1ccccc1
• InChI: InChI=1S/C18H19N5O/c1-2-5-13(6-3-1)23-18(16-14-7-4-8-15(14)20-21-16)19-17(22-23)12-9-10-24-11-12/h1-3,5-6,12H,4,7-11H2,(H,20,21)
• InChIKey: HXNWWCMISQUYSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-(oxolan-3-yl)-1-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-(oxolan-3-yl)-1-phenyl-1,2,4-triazole
• 别名: 3-[1-phenyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• 极化性: 35.50133 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.992744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2913716
• LogD (pH = 7.4): 3.2913868
• Log P: 3.291387
• 摩尔折射率: 103.5436 cm^3

Provided by Chembridge

• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.95