2-[5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 699668
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nc(nn1CCO)c1ccncc1)c1cc2c(cc1OC)CCC2
• Canonical SMILES: OCCn1nc(nc1c1cc2CCCc2cc1OC)c1ccncc1
• InChI: InChI=1S/C19H20N4O2/c1-25-17-12-15-4-2-3-14(15)11-16(17)19-21-18(22-23(19)9-10-24)13-5-7-20-8-6-13/h5-8,11-12,24H,2-4,9-10H2,1H3
• InChIKey: ABOJSWRMOCWXMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-3-(pyridin-4-yl)-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

Provided by Chembridge

• LOG S: -4.21
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.99

JChem

• 摩尔折射率: 128.128 cm^3
• 极化性: 37.282425 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.383931
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9063249
• LogD (pH = 7.4): 2.9074466
• Log P: 2.907461