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

• ChemBase编号: 339956
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(c2n[nH]c3c2CCC3)nc(nn1C1CCCCC1)C1CCOCC1
• Canonical SMILES: C1CCC(CC1)n1nc(nc1c1n[nH]c2c1CCC2)C1CCOCC1
• InChI: InChI=1S/C19H27N5O/c1-2-5-14(6-3-1)24-19(17-15-7-4-8-16(15)21-22-17)20-18(23-24)13-9-11-25-12-10-13/h13-14H,1-12H2,(H,21,22)
• InChIKey: POLHYCFQHAJQBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6105926
• LogD (pH = 7.4): 3.610612
• Log P: 3.6106122
• 摩尔折射率: 119.8545 cm^3
• 极化性: 37.317337 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.31
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3