(3S,4R)-4-methyl-1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]piperidine-3,4-diol

• ChemBase编号: 315665
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1nn(c(c1)c1cccs1)C
• InChI: InChI=1S/C15H19N3O3S/c1-15(21)5-6-18(9-13(15)19)14(20)10-8-11(17(2)16-10)12-4-3-7-22-12/h3-4,7-8,13,19,21H,5-6,9H2,1-2H3/t13-,15+/m0/s1
• InChIKey: TUSKGJXWDWBHAS-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-[1-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-{[1-methyl-5-(2-thienyl)-1H-pyrazol-3-yl]carbonyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3376642
• LogD (pH = 7.4): 0.33766434
• Log P: 0.33766472
• 摩尔折射率: 94.8244 cm^3
• 极化性: 32.937256 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.26
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 2