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

• ChemBase编号: 712601
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(oc(nn1)c1ccc(NC(=O)C(Cn2nccc2)C)cc1)c1occc1
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)c1nnc(o1)c1ccco1)Cn1cccn1
• InChI: InChI=1S/C19H17N5O3/c1-13(12-24-10-3-9-20-24)17(25)21-15-7-5-14(6-8-15)18-22-23-19(27-18)16-4-2-11-26-16/h2-11,13H,12H2,1H3,(H,21,25)
• InChIKey: LSPFLOQIYXTQNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.47

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.328055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1844828
• LogD (pH = 7.4): 2.184615
• Log P: 2.184617
• 摩尔折射率: 132.1169 cm^3
• 极化性: 37.85374 Å^3
• 极化表面积: 98.98 Å^2