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

• ChemBase编号: 570923
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1c(noc1CN(C(=O)Cc1n[nH]c2c1cccc2)C)c1ccccc1
• Canonical SMILES: CN(C(=O)Cc1n[nH]c2c1cccc2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N5O2/c1-24(12-17-20-19(23-26-17)13-7-3-2-4-8-13)18(25)11-16-14-9-5-6-10-15(14)21-22-16/h2-10H,11-12H2,1H3,(H,21,22)
• InChIKey: FVEXYUSFQXFZHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.712283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1560798
• LogD (pH = 7.4): 3.156067
• Log P: 3.1560876
• 摩尔折射率: 108.5911 cm^3
• 极化性: 38.190495 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 1.59
• LOG S: -4.2
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5