2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 823061
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C15H16N6O2/c1-10-7-12(16)21(20-10)9-13(22)17-8-14-18-19-15(23-14)11-5-3-2-4-6-11/h2-7H,8-9,16H2,1H3,(H,17,22)
• InChIKey: MEHNTMWLEZRLSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.28401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5314434
• LogD (pH = 7.4): -0.5088929
• Log P: -0.5085926
• 摩尔折射率: 106.2769 cm^3
• 极化性: 31.778116 Å^3
• 极化表面积: 111.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.52
• 极化表面积: 111.86 Å^2
• 可自由旋转的化学键: 5