N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 746068
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(nc(on1)CCC(=O)NCc1n[nH]c(c1)C(C)(C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NCc1n[nH]c(c1)C(C)(C)C)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H25N5O2/c1-13-7-5-6-8-15(13)19-22-18(27-25-19)10-9-17(26)21-12-14-11-16(24-23-14)20(2,3)4/h5-8,11H,9-10,12H2,1-4H3,(H,21,26)(H,23,24)
• InChIKey: HWAGGDDHIQFSEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.887438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7524583
• LogD (pH = 7.4): 3.7525742
• Log P: 3.7525756
• 摩尔折射率: 115.5005 cm^3
• 极化性: 39.740635 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.72
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7