8-{3-cyclopropyl-5-[(pyridin-3-yloxy)methyl]-1H-1,2,4-triazol-1-yl}quinoline

• ChemBase编号: 706164
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: n1(nc(nc1COc1cnccc1)C1CC1)c1c2ncccc2ccc1
• Canonical SMILES: c1ccc(cn1)OCc1nc(nn1c1cccc2c1nccc2)C1CC1
• InChI: InChI=1S/C20H17N5O/c1-4-14-5-2-11-22-19(14)17(7-1)25-18(23-20(24-25)15-8-9-15)13-26-16-6-3-10-21-12-16/h1-7,10-12,15H,8-9,13H2
• InChIKey: GXNFOVMQYLPMLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-cyclopropyl-5-[(pyridin-3-yloxy)methyl]-1H-1,2,4-triazol-1-yl}quinoline
• IUPAC传统名: 8-{3-cyclopropyl-5-[(pyridin-3-yloxy)methyl]-1,2,4-triazol-1-yl}quinoline
• 别名: 8-{3-cyclopropyl-5-[(pyridin-3-yloxy)methyl]-1H-1,2,4-triazol-1-yl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.09945
• LogD (pH = 7.4): 3.1675675
• Log P: 3.1685207
• 摩尔折射率: 97.7846 cm^3
• 极化性: 39.08906 Å^3
• 极化表面积: 65.72 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: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 5