2-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 549625
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c1(c2n[nH]c3c2CCC3)nc(nn1CCO)c1occc1
• Canonical SMILES: OCCn1nc(nc1c1n[nH]c2c1CCC2)c1ccco1
• InChI: InChI=1S/C14H15N5O2/c20-7-6-19-14(12-9-3-1-4-10(9)16-17-12)15-13(18-19)11-5-2-8-21-11/h2,5,8,20H,1,3-4,6-7H2,(H,16,17)
• InChIKey: ZWNRUYFAUDGRCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-3-(furan-2-yl)-1,2,4-triazol-1-yl)ethanol
• 别名: 2-[3-(2-furyl)-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 14.875067
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8168335
• LogD (pH = 7.4): 1.816849
• Log P: 1.8168492
• 摩尔折射率: 109.5595 cm^3
• 极化性: 29.384243 Å^3
• 极化表面积: 92.76 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: 2
• Log P: 1.21
• LOG S: -2.31
• 极化表面积: 92.76 Å^2
• 可自由旋转的化学键: 4