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

• ChemBase编号: 397414
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(CC(=O)N(Cc1nc(on1)CCC)CC)C
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)CC(n1nc(c(c1C)C(=O)C)C)C)CC
• InChI: InChI=1S/C19H29N5O3/c1-7-9-17-20-16(22-27-17)11-23(8-2)18(26)10-12(3)24-14(5)19(15(6)25)13(4)21-24/h12H,7-11H2,1-6H3
• InChIKey: DKIPNATWDUVOKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.32417
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5923743
• LogD (pH = 7.4): 1.5929557
• Log P: 1.5929632
• 摩尔折射率: 115.0804 cm^3
• 极化性: 38.703953 Å^3
• 极化表面积: 94.12 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: 0
• Log P: 1.61
• LOG S: -3.31
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 9