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

• ChemBase编号: 641560
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: n1n(Cc2nnc(o2)CC)ccc1c1cc(c2ccc(N(C(=O)C)C)cc2)ccc1
• Canonical SMILES: CCc1nnc(o1)Cn1ccc(n1)c1cccc(c1)c1ccc(cc1)N(C(=O)C)C
• InChI: InChI=1S/C23H23N5O2/c1-4-22-24-25-23(30-22)15-28-13-12-21(26-28)19-7-5-6-18(14-19)17-8-10-20(11-9-17)27(3)16(2)29/h5-14H,4,15H2,1-3H3
• InChIKey: MBWKTPLDWOMPRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7857678
• LogD (pH = 7.4): 2.785862
• Log P: 2.7858632
• 摩尔折射率: 126.7735 cm^3
• 极化性: 45.831936 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.9
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6