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

• ChemBase编号: 664608
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)C(=O)O)CCC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O)C
• InChI: InChI=1S/C16H22N6O3S/c1-3-17-16-18-10(2)13(26-16)14(23)21-6-4-5-11(7-21)8-22-9-12(15(24)25)19-20-22/h9,11H,3-8H2,1-2H3,(H,17,18)(H,24,25)
• InChIKey: RRRTZGQPYARPLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0773532
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3295128
• LogD (pH = 7.4): -2.3613794
• Log P: 0.7680837
• 摩尔折射率: 109.3143 cm^3
• 极化性: 35.899727 Å^3
• 极化表面积: 113.24 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: 2
• Log P: 1.5
• LOG S: -3.24
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 6