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

• ChemBase编号: 836457
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H17N5O3/c1-27-15-9-5-8-14(10-15)18-16(11-22-24-18)19(26)21-12-17-23-25-20(28-17)13-6-3-2-4-7-13/h2-11H,12H2,1H3,(H,21,26)(H,22,24)
• InChIKey: GQQRMFKDYAIWFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.714548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.03095
• LogD (pH = 7.4): 2.0289156
• Log P: 2.0310001
• 摩尔折射率: 114.9147 cm^3
• 极化性: 40.263256 Å^3
• 极化表面积: 105.93 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: 2
• Log P: 1.24
• LOG S: -3.0
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6