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

• ChemBase编号: 576861
• 分子式: C22H21N5O3
• 平均质量: 403.43384
• 单一同位素质量: 403.16443956
• SMILES: n1(ncc(c1)CNC(=O)CCc1oc(nn1)c1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNC(=O)CCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C22H21N5O3/c1-29-19-9-5-8-18(12-19)27-15-16(14-24-27)13-23-20(28)10-11-21-25-26-22(30-21)17-6-3-2-4-7-17/h2-9,12,14-15H,10-11,13H2,1H3,(H,23,28)
• InChIKey: LBDZCOOSPJIEDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.005459
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9967057
• LogD (pH = 7.4): 1.9967366
• Log P: 1.9967371
• 摩尔折射率: 123.5756 cm^3
• 极化性: 43.4756 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.52
• LOG S: -5.56
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7