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

• ChemBase编号: 512166
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1c(c2c(nc3c(c2)CCC3)OC)n(nc1c1oc(cc1)C)CCO
• Canonical SMILES: OCCn1nc(nc1c1cc2CCCc2nc1OC)c1ccc(o1)C
• InChI: InChI=1S/C18H20N4O3/c1-11-6-7-15(25-11)16-20-17(22(21-16)8-9-23)13-10-12-4-3-5-14(12)19-18(13)24-2/h6-7,10,23H,3-5,8-9H2,1-2H3
• InChIKey: LFBNZJLOJFFZIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.381446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6744795
• LogD (pH = 7.4): 2.6755946
• Log P: 2.6756086
• 摩尔折射率: 125.5583 cm^3
• 极化性: 35.9462 Å^3
• 极化表面积: 86.2 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: 6
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.34
• 极化表面积: 86.2 Å^2
• 可自由旋转的化学键: 5