3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]propanamide

• ChemBase编号: 353821
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c2nnc(o2)CCC(=O)N(Cc2n[nH]c(c2)CCC)C)c(oc(c1)C)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)CCc1nnc(o1)c1cc(oc1C)C)C
• InChI: InChI=1S/C19H25N5O3/c1-5-6-14-10-15(21-20-14)11-24(4)18(25)8-7-17-22-23-19(27-17)16-9-12(2)26-13(16)3/h9-10H,5-8,11H2,1-4H3,(H,20,21)
• InChIKey: RYILLKZWRYOGNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]propanamide
• 别名: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.40005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3838011
• LogD (pH = 7.4): 1.3839405
• Log P: 1.3839424
• 摩尔折射率: 113.9001 cm^3
• 极化性: 38.421284 Å^3
• 极化表面积: 101.05 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: 1
• Log P: 0.53
• LOG S: -5.25
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6