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

• ChemBase编号: 319861
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1n(Cc2nnc(o2)C)ccc1c1cc(c2cc(nc(c2)C)C)ccc1
• Canonical SMILES: Cc1nnc(o1)Cn1ccc(n1)c1cccc(c1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H19N5O/c1-13-9-18(10-14(2)21-13)16-5-4-6-17(11-16)19-7-8-25(24-19)12-20-23-22-15(3)26-20/h4-11H,12H2,1-3H3
• InChIKey: UMLPBRPJEJUNCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0575613
• LogD (pH = 7.4): 1.9805698
• Log P: 2.0286188
• 摩尔折射率: 111.1938 cm^3
• 极化性: 39.914665 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.5
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4