2-[5-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 553368
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2nc(nn2CCO)CC(=O)N)c(n(c(c1)C)c1ccccc1)C
• Canonical SMILES: OCCn1nc(nc1c1cc(n(c1C)c1ccccc1)C)CC(=O)N
• InChI: InChI=1S/C18H21N5O2/c1-12-10-15(13(2)23(12)14-6-4-3-5-7-14)18-20-17(11-16(19)25)21-22(18)8-9-24/h3-7,10,24H,8-9,11H2,1-2H3,(H2,19,25)
• InChIKey: YRMNUOKUTPKBOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[5-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.295078
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8091973
• LogD (pH = 7.4): 1.8092135
• Log P: 1.8092138
• 摩尔折射率: 128.3719 cm^3
• 极化性: 37.140907 Å^3
• 极化表面积: 98.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.11
• 极化表面积: 98.96 Å^2
• 可自由旋转的化学键: 6