4-[1-ethyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

• ChemBase编号: 421151
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(c2c(c([nH]c2C)C(=O)O)C)nc(nn1CC)C1COCC1
• Canonical SMILES: CCn1nc(nc1c1c(C)[nH]c(c1C)C(=O)O)C1CCOC1
• InChI: InChI=1S/C15H20N4O3/c1-4-19-14(17-13(18-19)10-5-6-22-7-10)11-8(2)12(15(20)21)16-9(11)3/h10,16H,4-7H2,1-3H3,(H,20,21)
• InChIKey: ILPQZCBGYXDYGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• IUPAC传统名: 4-[2-ethyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
• 别名: 4-[1-ethyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

理论计算性质

JChem

• 摩尔折射率: 104.6892 cm^3
• 极化性: 30.991089 Å^3
• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.4840555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26724815
• LogD (pH = 7.4): -1.6794609
• Log P: 1.744199

Provided by Chembridge

• 极化表面积: 93.03 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.09