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

• ChemBase编号: 764216
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)CCCc1nc(no1)c1occc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)CCCc1onc(n1)c1ccco1)C
• InChI: InChI=1S/C19H25N5O3/c1-4-10-24-14(3)15(13(2)22-24)12-20-17(25)8-5-9-18-21-19(23-27-18)16-7-6-11-26-16/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,20,25)
• InChIKey: SUMWFIUACSGKAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.878023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3386045
• LogD (pH = 7.4): 2.3405142
• Log P: 2.3405385
• 摩尔折射率: 123.6598 cm^3
• 极化性: 38.419224 Å^3
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.31
• 极化表面积: 98.98 Å^2
• 可自由旋转的化学键: 9