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

• ChemBase编号: 512091
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(n(cnn1)CC)CN(C(=O)c1[nH]c(cc1)c1ccccc1)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1ccc([nH]1)c1ccccc1)C
• InChI: InChI=1S/C17H19N5O/c1-3-22-12-18-20-16(22)11-21(2)17(23)15-10-9-14(19-15)13-7-5-4-6-8-13/h4-10,12,19H,3,11H2,1-2H3
• InChIKey: RPVVWZMJFQCQGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.484365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1374334
• LogD (pH = 7.4): 1.1375473
• Log P: 1.1375519
• 摩尔折射率: 91.3357 cm^3
• 极化性: 34.62439 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.06
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5