1-methyl-5-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1H-1,2,3-benzotriazole

• ChemBase编号: 562867
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1nc2c(n1C)ccc(c1nc(no1)CC1CCN(CC1)CCC)c2
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C18H24N6O/c1-3-8-24-9-6-13(7-10-24)11-17-19-18(25-21-17)14-4-5-16-15(12-14)20-22-23(16)2/h4-5,12-13H,3,6-11H2,1-2H3
• InChIKey: WVAUROFAPBOXBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1H-1,2,3-benzotriazole
• IUPAC传统名: 1-methyl-5-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,2,3-benzotriazole
• 别名: 1-methyl-5-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.32169777
• LogD (pH = 7.4): 1.1198066
• Log P: 3.1374445
• 摩尔折射率: 119.1902 cm^3
• 极化性: 38.217068 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 3.17
• LOG S: -3.38
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5