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

• ChemBase编号: 323067
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(nc(on1)CCCC(=O)NCc1c(n[nH]c1)c1ccccc1)c1occc1
• Canonical SMILES: O=C(NCc1c[nH]nc1c1ccccc1)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C20H19N5O3/c26-17(9-4-10-18-23-20(25-28-18)16-8-5-11-27-16)21-12-15-13-22-24-19(15)14-6-2-1-3-7-14/h1-3,5-8,11,13H,4,9-10,12H2,(H,21,26)(H,22,24)
• InChIKey: VRGJBGDZSVKWNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3335495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1486592
• LogD (pH = 7.4): 3.1487718
• Log P: 3.1487732
• 摩尔折射率: 114.1942 cm^3
• 极化性: 40.36007 Å^3
• 极化表面积: 109.84 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: 6
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.59
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 8