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

• ChemBase编号: 614414
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1n(Cc2nnc(o2)C)ccc1c1cc(c2ncc(cn2)CCC)ccc1
• Canonical SMILES: CCCc1cnc(nc1)c1cccc(c1)c1ccn(n1)Cc1nnc(o1)C
• InChI: InChI=1S/C20H20N6O/c1-3-5-15-11-21-20(22-12-15)17-7-4-6-16(10-17)18-8-9-26(25-18)13-19-24-23-14(2)27-19/h4,6-12H,3,5,13H2,1-2H3
• InChIKey: KUTOMBXWOGLRLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.143699
• LogD (pH = 7.4): 3.1438308
• Log P: 3.1438324
• 摩尔折射率: 125.3501 cm^3
• 极化性: 40.24614 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.45
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 6