1-(2-methoxyphenyl)-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 784918
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: n1(ncc(c1)C(=O)NCc1nc(on1)c1ccccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H17N5O3/c1-27-17-10-6-5-9-16(17)25-13-15(11-22-25)19(26)21-12-18-23-20(28-24-18)14-7-3-2-4-8-14/h2-11,13H,12H2,1H3,(H,21,26)
• InChIKey: LZHOYMYSNVTXGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.897709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.852676
• LogD (pH = 7.4): 2.8526797
• Log P: 2.852681
• 摩尔折射率: 114.699 cm^3
• 极化性: 39.59052 Å^3
• 极化表面积: 95.07 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: 1
• Log P: 3.42
• LOG S: -4.86
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6