1-{[1-(4-propylpyrimidine-5-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 794724
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2c(ncnc2)CCC)CCC1)C(=O)O
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C17H22N6O3/c1-2-4-14-13(7-18-11-19-14)16(24)22-6-3-5-12(8-22)9-23-10-15(17(25)26)20-21-23/h7,10-12H,2-6,8-9H2,1H3,(H,25,26)
• InChIKey: RYAWCQWSGVVGSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4-propylpyrimidine-5-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(4-propylpyrimidine-5-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[(4-propylpyrimidin-5-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0294657
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.413623
• LogD (pH = 7.4): -2.4449604
• Log P: 1.02666
• 摩尔折射率: 105.7983 cm^3
• 极化性: 35.120583 Å^3
• 极化表面积: 114.1 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: 7
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.39
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 6