2-(5-{5H,6H,7H-cyclopenta[b]pyridin-3-yl}-3-(3-fluorophenoxymethyl)-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 523562
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(nc(nn1CCO)COc1cc(F)ccc1)c1cc2c(nc1)CCC2
• Canonical SMILES: OCCn1nc(nc1c1cnc2c(c1)CCC2)COc1cccc(c1)F
• InChI: InChI=1S/C19H19FN4O2/c20-15-4-2-5-16(10-15)26-12-18-22-19(24(23-18)7-8-25)14-9-13-3-1-6-17(13)21-11-14/h2,4-5,9-11,25H,1,3,6-8,12H2
• InChIKey: VUBOBTWGBQZAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{5H,6H,7H-cyclopenta[b]pyridin-3-yl}-3-(3-fluorophenoxymethyl)-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{5H,6H,7H-cyclopenta[b]pyridin-3-yl}-3-(3-fluorophenoxymethyl)-1,2,4-triazol-1-yl)ethanol
• 别名: 2-{5-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-3-[(3-fluorophenoxy)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.380581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7366736
• LogD (pH = 7.4): 2.823728
• Log P: 2.8249674
• 摩尔折射率: 116.6328 cm^3
• 极化性: 36.278748 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.32
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 6