N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 754235
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(C(=O)Nc2c(c(C(=O)NC(C)(C)C)ccc2)C)ncn[nH]1
• Canonical SMILES: O=C(c1cccc(c1C)NC(=O)c1[nH]ncn1)NC(C)(C)C
• InChI: InChI=1S/C15H19N5O2/c1-9-10(13(21)19-15(2,3)4)6-5-7-11(9)18-14(22)12-16-8-17-20-12/h5-8H,1-4H3,(H,18,22)(H,19,21)(H,16,17,20)
• InChIKey: LDTKNJKDBYXBEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-2H-1,2,4-triazole-3-carboxamide
• 别名: N-{3-[(tert-butylamino)carbonyl]-2-methylphenyl}-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 5.8777685
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5544758
• LogD (pH = 7.4): 0.42552572
• Log P: 1.7020372
• 摩尔折射率: 86.7521 cm^3
• 极化性: 30.876684 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.86
• LOG S: -2.13
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4