5-acetyl-2,4-dimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrrole-3-carboxamide

• ChemBase编号: 776381
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C18H19N5O2/c1-11-16(12(2)22-17(11)13(3)24)18(25)20-8-14-6-4-5-7-15(14)23-10-19-9-21-23/h4-7,9-10,22H,8H2,1-3H3,(H,20,25)
• InChIKey: HEIUWTGVLUNHML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.509281
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.441752
• LogD (pH = 7.4): 1.4418187
• Log P: 1.4418496
• 摩尔折射率: 97.4115 cm^3
• 极化性: 35.77241 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: 1.91
• LOG S: -3.29
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5