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

• ChemBase编号: 770208
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nc(nn1CC)C(c1ccccc1)O)c1n[nH]c2c1CCC2
• Canonical SMILES: CCn1nc(nc1c1n[nH]c2c1CCC2)C(c1ccccc1)O
• InChI: InChI=1S/C17H19N5O/c1-2-22-17(14-12-9-6-10-13(12)19-20-14)18-16(21-22)15(23)11-7-4-3-5-8-11/h3-5,7-8,15,23H,2,6,9-10H2,1H3,(H,19,20)
• InChIKey: IXMGPBZITYFTNM-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-1H-1,2,4-triazol-3-yl)(phenyl)methanol
• IUPAC传统名: (5-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1-ethyl-1,2,4-triazol-3-yl)(phenyl)methanol
• 别名: [1-ethyl-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-1H-1,2,4-triazol-3-yl](phenyl)methanol

理论计算性质

JChem

• Acid pKa: 12.368933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.05773
• LogD (pH = 7.4): 3.0577414
• Log P: 3.0577464
• 摩尔折射率: 110.8983 cm^3
• 极化性: 33.632427 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.62
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4