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

• ChemBase编号: 382031
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1n(Cc2nnc(o2)CC)ccc1c1cc(c2nc(ncc2)C)ccc1
• Canonical SMILES: CCc1nnc(o1)Cn1ccc(n1)c1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C19H18N6O/c1-3-18-22-23-19(26-18)12-25-10-8-17(24-25)15-6-4-5-14(11-15)16-7-9-20-13(2)21-16/h4-11H,3,12H2,1-2H3
• InChIKey: AWFLNXUALCXBIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6514783
• LogD (pH = 7.4): 2.6532228
• Log P: 2.653245
• 摩尔折射率: 109.7113 cm^3
• 极化性: 39.086246 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.89
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5