4-[(5-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-propylpiperidine

• ChemBase编号: 607433
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: n1nc2c(n1C)ncc(c1nc(no1)CC1CCN(CC1)CCC)c2
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1cnc2c(c1)nnn2C
• InChI: InChI=1S/C17H23N7O/c1-3-6-24-7-4-12(5-8-24)9-15-19-17(25-21-15)13-10-14-16(18-11-13)23(2)22-20-14/h10-12H,3-9H2,1-2H3
• InChIKey: FJGOPKHEFAYLCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-propylpiperidine
• IUPAC传统名: 4-[(5-{3-methyl-[1,2,3]triazolo[4,5-b]pyridin-6-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-propylpiperidine
• 别名: 3-methyl-6-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-3H-[1,2,3]triazolo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.201278
• LogD (pH = 7.4): 0.24074386
• Log P: 2.257578
• 摩尔折射率: 116.9859 cm^3
• 极化性: 36.67028 Å^3
• 极化表面积: 85.76 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: 7
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.58
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5