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

• ChemBase编号: 788192
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: n1c(noc1C1CCN(c2nc(c3cn(nc3)C)ccn2)CC1)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)N1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N7O/c1-27-14-17(13-23-27)18-7-10-22-21(24-18)28-11-8-16(9-12-28)20-25-19(26-29-20)15-5-3-2-4-6-15/h2-7,10,13-14,16H,8-9,11-12H2,1H3
• InChIKey: SEFSEPDWHVDERH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-pyrazol-4-yl)-2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-(1-methylpyrazol-4-yl)-2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidine
• 别名: 4-(1-methyl-1H-pyrazol-4-yl)-2-[4-(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): 3.8160582
• LogD (pH = 7.4): 3.8176343
• Log P: 3.8176544
• 摩尔折射率: 133.0286 cm^3
• 极化性: 42.58342 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: 2.83
• LOG S: -4.44
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4