4-(4-carbamoyl-1,3-thiazol-2-yl)-1-(1H-imidazol-2-ylmethyl)piperazine-2-carboxylic acid

• ChemBase编号: 347201
• 分子式: C13H16N6O3S
• 平均质量: 336.36954
• 单一同位素质量: 336.1004594
• SMILES: c1(nc(cs1)C(=O)N)N1CC(N(Cc2ncc[nH]2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(CCN1Cc1ncc[nH]1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C13H16N6O3S/c14-11(20)8-7-23-13(17-8)19-4-3-18(9(5-19)12(21)22)6-10-15-1-2-16-10/h1-2,7,9H,3-6H2,(H2,14,20)(H,15,16)(H,21,22)
• InChIKey: GIQMAUOWFIGKGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-carbamoyl-1,3-thiazol-2-yl)-1-(1H-imidazol-2-ylmethyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-(4-carbamoyl-1,3-thiazol-2-yl)-1-(1H-imidazol-2-ylmethyl)piperazine-2-carboxylic acid
• 别名: 4-[4-(aminocarbonyl)-1,3-thiazol-2-yl]-1-(1H-imidazol-2-ylmethyl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9657218
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.4623809
• LogD (pH = 7.4): -2.5618312
• Log P: -1.4055529
• 摩尔折射率: 82.6491 cm^3
• 极化性: 31.053936 Å^3
• 极化表面积: 128.44 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: 3
• Log P: -1.38
• LOG S: -3.85
• 极化表面积: 128.44 Å^2
• 可自由旋转的化学键: 5