3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

• ChemBase编号: 851099
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)NCc2oc(nn2)c2ccccc2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1cccc(c1)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C22H21N5O2/c1-15-11-16(2)27(26-15)14-17-7-6-10-19(12-17)21(28)23-13-20-24-25-22(29-20)18-8-4-3-5-9-18/h3-12H,13-14H2,1-2H3,(H,23,28)
• InChIKey: KQEZBXDQTXKVNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
• IUPAC传统名: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
• 别名: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.475036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3319082
• LogD (pH = 7.4): 2.3346415
• Log P: 2.3346765
• 摩尔折射率: 133.2571 cm^3
• 极化性: 41.666958 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 1.83
• LOG S: -3.59
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6