4-methoxy-6-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

• ChemBase编号: 821320
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(nc(on1)C)Cn1nc(cc1)c1cc(c2cc(ncn2)OC)ccc1
• Canonical SMILES: COc1ncnc(c1)c1cccc(c1)c1ccn(n1)Cc1noc(n1)C
• InChI: InChI=1S/C18H16N6O2/c1-12-21-17(23-26-12)10-24-7-6-15(22-24)13-4-3-5-14(8-13)16-9-18(25-2)20-11-19-16/h3-9,11H,10H2,1-2H3
• InChIKey: YLOAKGIJYDCEKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC传统名: 4-methoxy-6-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-3-yl}phenyl)pyrimidine
• 别名: 4-methoxy-6-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.044767
• LogD (pH = 7.4): 3.0452821
• Log P: 3.0452886
• 摩尔折射率: 107.1109 cm^3
• 极化性: 37.986465 Å^3
• 极化表面积: 91.75 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: 2.34
• LOG S: -3.74
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 5