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

• ChemBase编号: 432938
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)CCc1oc(c2c(oc(c2)C)C)nn1)C(C)C
• Canonical SMILES: Cc1cc(c(o1)C)c1nnc(o1)CCC(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H29N5O3/c1-12(2)26(11-18-14(4)24-25(7)15(18)5)20(27)9-8-19-22-23-21(29-19)17-10-13(3)28-16(17)6/h10,12H,8-9,11H2,1-7H3
• InChIKey: MPIZXGQMGHCBJJ-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-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]propanamide
• 别名: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3617371
• LogD (pH = 7.4): 1.3637824
• Log P: 1.3638086
• 摩尔折射率: 134.2722 cm^3
• 极化性: 41.93447 Å^3
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.5
• LOG S: -4.59
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 6