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

• ChemBase编号: 540465
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1nc(on1)Cc1ccccc1)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-13-16(14(2)24(3)22-13)9-10-18(25)20-12-17-21-19(26-23-17)11-15-7-5-4-6-8-15/h4-8H,9-12H2,1-3H3,(H,20,25)
• InChIKey: DBXFUPZIAYYZPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.864975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.211427
• LogD (pH = 7.4): 2.2139137
• Log P: 2.2139468
• 摩尔折射率: 111.2321 cm^3
• 极化性: 37.06751 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 1.41
• LOG S: -2.98
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7