N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 625124
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)c1ccccc1)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C17H17N5O2/c1-21(10-13-9-16(24-19-13)12-7-8-12)17(23)15-11-22(20-18-15)14-5-3-2-4-6-14/h2-6,9,11-12H,7-8,10H2,1H3
• InChIKey: LGILKFRGJZVIBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1558514
• LogD (pH = 7.4): 2.1558523
• Log P: 2.1558523
• 摩尔折射率: 89.152 cm^3
• 极化性: 33.364525 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 0.71
• LOG S: -2.16
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5