3-{2-[bis(propan-2-yl)carbamoyl]phenyl}-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 794233
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1c([nH]nc1c1c(C(=O)N(C(C)C)C(C)C)cccc1)C(=O)N
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1n[nH]c(n1)C(=O)N)C(C)C)C
• InChI: InChI=1S/C16H21N5O2/c1-9(2)21(10(3)4)16(23)12-8-6-5-7-11(12)14-18-15(13(17)22)20-19-14/h5-10H,1-4H3,(H2,17,22)(H,18,19,20)
• InChIKey: PLLYMBOZYGSBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[bis(propan-2-yl)carbamoyl]phenyl}-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-[2-(diisopropylcarbamoyl)phenyl]-2H-1,2,4-triazole-3-carboxamide
• 别名: 3-{2-[(diisopropylamino)carbonyl]phenyl}-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.748754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9112349
• LogD (pH = 7.4): 1.2471455
• Log P: 1.9343735
• 摩尔折射率: 100.0928 cm^3
• 极化性: 33.274952 Å^3
• 极化表面积: 104.97 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: 4
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.02
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5