2-ethyl-N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase编号: 412744
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: C(=O)(N1C(C=CC1)CC)Nc1cc(c2nnc([nH]2)C)ccc1
• Canonical SMILES: CCC1C=CCN1C(=O)Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C16H19N5O/c1-3-14-8-5-9-21(14)16(22)18-13-7-4-6-12(10-13)15-17-11(2)19-20-15/h4-8,10,14H,3,9H2,1-2H3,(H,18,22)(H,17,19,20)
• InChIKey: JCPJILZIIPOEII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC传统名: 2-ethyl-N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2,5-dihydropyrrole-1-carboxamide
• 别名: 2-ethyl-N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-2,5-dihydro-1H-pyrrole-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.521548
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6870676
• LogD (pH = 7.4): 1.6881573
• Log P: 1.6884643
• 摩尔折射率: 99.3968 cm^3
• 极化性: 32.544212 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.16
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3