1-{5-[(benzyloxy)methyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase编号: 624827
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(nn(c1COCc1ccccc1)CC(O)CC)c1ccncc1
• Canonical SMILES: CCC(Cn1nc(nc1COCc1ccccc1)c1ccncc1)O
• InChI: InChI=1S/C19H22N4O2/c1-2-17(24)12-23-18(14-25-13-15-6-4-3-5-7-15)21-19(22-23)16-8-10-20-11-9-16/h3-11,17,24H,2,12-14H2,1H3
• InChIKey: NHUVFJIQGUZIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(benzyloxy)methyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC传统名: 1-{5-[(benzyloxy)methyl]-3-(pyridin-4-yl)-1,2,4-triazol-1-yl}butan-2-ol
• 别名: 1-{5-[(benzyloxy)methyl]-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl}butan-2-ol

理论计算性质

JChem

• Acid pKa: 14.7245655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7096386
• LogD (pH = 7.4): 2.7107472
• Log P: 2.7107615
• 摩尔折射率: 118.1315 cm^3
• 极化性: 37.500114 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.12
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 8