1-methyl-4-({5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl}methyl)piperidine

• ChemBase编号: 657935
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12n(c(cc(n1)c1nc(no1)CC1CCN(CC1)C)C(C)C)ncn2
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H23N7O/c1-11(2)14-9-13(20-17-18-10-19-24(14)17)16-21-15(22-25-16)8-12-4-6-23(3)7-5-12/h9-12H,4-8H2,1-3H3
• InChIKey: KQWIWYMPTZCVJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• IUPAC传统名: 4-[(5-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}-1,2,4-oxadiazol-3-yl)methyl]-1-methylpiperidine
• 别名: 7-isopropyl-5-{3-[(1-methyl-4-piperidinyl)methyl]-1,2,4-oxadiazol-5-yl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.44509104
• LogD (pH = 7.4): 1.264252
• Log P: 2.7240045
• 摩尔折射率: 118.0217 cm^3
• 极化性: 36.000397 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.12
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 4