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

• ChemBase编号: 854534
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C16H21N5O3S/c1-2-4-14-17-13(10-25-14)15(22)20-6-3-5-11(7-20)8-21-9-12(16(23)24)18-19-21/h9-11H,2-8H2,1H3,(H,23,24)
• InChIKey: MBKLVQGBBKPLEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0252342
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.45382425
• LogD (pH = 7.4): -1.4851208
• Log P: 1.986508
• 摩尔折射率: 103.8196 cm^3
• 极化性: 34.738377 Å^3
• 极化表面积: 101.21 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: 6
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.09
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6