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

• ChemBase编号: 689400
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C17H23N5O3S/c1-10(2)15-18-11(3)14(26-15)16(23)21-6-4-5-12(7-21)8-22-9-13(17(24)25)19-20-22/h9-10,12H,4-8H2,1-3H3,(H,24,25)
• InChIKey: OFGPKKHLMHWNOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-{[1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• 别名: 1-({1-[(2-isopropyl-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: 3.0412023
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.47724596
• LogD (pH = 7.4): -1.50871
• Log P: 1.7783839
• 摩尔折射率: 108.5407 cm^3
• 极化性: 36.48744 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.51
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5