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

• ChemBase编号: 348868
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(n(nc(n1)C1CC1)c1c(CC)cccc1)C(=O)Nc1noc(c1)C
• Canonical SMILES: CCc1ccccc1n1nc(nc1C(=O)Nc1noc(c1)C)C1CC1
• InChI: InChI=1S/C18H19N5O2/c1-3-12-6-4-5-7-14(12)23-17(20-16(21-23)13-8-9-13)18(24)19-15-10-11(2)25-22-15/h4-7,10,13H,3,8-9H2,1-2H3,(H,19,22,24)
• InChIKey: HDNLFDQWFPRSSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.635218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.172182
• LogD (pH = 7.4): 4.169781
• Log P: 4.172213
• 摩尔折射率: 97.1755 cm^3
• 极化性: 35.22976 Å^3
• 极化表面积: 85.84 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: 3.38
• LOG S: -4.55
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5