2-[5-(4-cyano-1-methyl-1H-pyrrol-2-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 354300
• 分子式: C14H15N5O3
• 平均质量: 301.3006
• 单一同位素质量: 301.11748937
• SMILES: c1(nc(nn1CC(=O)O)C1COCC1)c1n(cc(c1)C#N)C
• Canonical SMILES: N#Cc1cn(c(c1)c1nc(nn1CC(=O)O)C1COCC1)C
• InChI: InChI=1S/C14H15N5O3/c1-18-6-9(5-15)4-11(18)14-16-13(10-2-3-22-8-10)17-19(14)7-12(20)21/h4,6,10H,2-3,7-8H2,1H3,(H,20,21)
• InChIKey: KBHROELUULPKHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-cyano-1-methyl-1H-pyrrol-2-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(4-cyano-1-methylpyrrol-2-yl)-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(4-cyano-1-methyl-1H-pyrrol-2-yl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.0773299
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.619731
• LogD (pH = 7.4): -2.7361753
• Log P: 0.7818772
• 摩尔折射率: 99.1964 cm^3
• 极化性: 29.349825 Å^3
• 极化表面积: 105.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.14
• 极化表面积: 105.96 Å^2
• 可自由旋转的化学键: 4