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

• ChemBase编号: 427499
• 分子式: C25H20N6O4
• 平均质量: 468.4641
• 单一同位素质量: 468.15460315
• SMILES: n1c(noc1CCNC(=O)c1ccc(n2ncc(c2)NC(=O)c2cocc2)cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)n1ncc(c1)NC(=O)c1cocc1)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C25H20N6O4/c32-24(26-12-10-22-29-23(30-35-22)17-4-2-1-3-5-17)18-6-8-21(9-7-18)31-15-20(14-27-31)28-25(33)19-11-13-34-16-19/h1-9,11,13-16H,10,12H2,(H,26,32)(H,28,33)
• InChIKey: GMXOHGJENZIKKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]furan-3-carboxamide
• IUPAC传统名: N-[1-(4-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]carbamoyl}phenyl)pyrazol-4-yl]furan-3-carboxamide
• 别名: N-{1-[4-({[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino}carbonyl)phenyl]-1H-pyrazol-4-yl}-3-furamide

理论计算性质

JChem

• Acid pKa: 12.444331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.479247
• LogD (pH = 7.4): 3.479252
• Log P: 3.4792562
• 摩尔折射率: 141.1079 cm^3
• 极化性: 48.39892 Å^3
• 极化表面积: 128.08 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: 8
• 质子供体: 2
• Log P: 2.58
• LOG S: -6.73
• 极化表面积: 128.08 Å^2
• 可自由旋转的化学键: 8