5-acetyl-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 624231
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1c(C)[nH]c(c1C)C(=O)C)C
• InChI: InChI=1S/C15H21N5O2/c1-6-20-14(16-7-17-20)10(4)19-15(22)12-8(2)13(11(5)21)18-9(12)3/h7,10,18H,6H2,1-5H3,(H,19,22)
• InChIKey: DMPSBBHAESMSNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.498133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78259027
• LogD (pH = 7.4): 0.7825989
• Log P: 0.78262985
• 摩尔折射率: 96.5227 cm^3
• 极化性: 30.990746 Å^3
• 极化表面积: 92.67 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: 0.91
• LOG S: -2.19
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5