4-(1-methyl-1H-pyrazol-4-yl)-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine

• ChemBase编号: 461084
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: n1c(onc1c1ccccc1)C1CN(c2nc(c3cn(nc3)C)ccn2)CCC1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)N1CCCC(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N7O/c1-27-13-17(12-23-27)18-9-10-22-21(24-18)28-11-5-8-16(14-28)20-25-19(26-29-20)15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,16H,5,8,11,14H2,1H3
• InChIKey: OHFUUVNXLZPDJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-pyrazol-4-yl)-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-(1-methylpyrazol-4-yl)-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine
• 别名: 4-(1-methyl-1H-pyrazol-4-yl)-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9620228
• LogD (pH = 7.4): 3.9635742
• Log P: 3.963594
• 摩尔折射率: 132.8746 cm^3
• 极化性: 42.58329 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.57
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4