N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 569397
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCCc1c(onc1C)C
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCCc1c(C)noc1C
• InChI: InChI=1S/C17H19N5O2/c1-12-15(13(2)24-20-12)9-6-10-18-17(23)16-11-22(21-19-16)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10H2,1-2H3,(H,18,23)
• InChIKey: LIGQYGQVCLGYPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.638146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2914805
• LogD (pH = 7.4): 2.291512
• Log P: 2.2915351
• 摩尔折射率: 91.5316 cm^3
• 极化性: 34.009754 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.15
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6