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

• ChemBase编号: 332404
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(c2n[nH]c3c2CCC3)nc(nn1CC)CCOC
• Canonical SMILES: COCCc1nn(c(n1)c1n[nH]c2c1CCC2)CC
• InChI: InChI=1S/C13H19N5O/c1-3-18-13(14-11(17-18)7-8-19-2)12-9-5-4-6-10(9)15-16-12/h3-8H2,1-2H3,(H,15,16)
• InChIKey: UZPMWWRKBOOAJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.057912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9208331
• LogD (pH = 7.4): 1.9208529
• Log P: 1.9208531
• 摩尔折射率: 95.991 cm^3
• 极化性: 27.733952 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.29
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5