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

• ChemBase编号: 741569
• 分子式: C11H15N7O3
• 平均质量: 293.2819
• 单一同位素质量: 293.12363738
• SMILES: c1(n2nnnc2)cc(n[nH]1)C(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1n[nH]c(c1)n1cnnn1
• InChI: InChI=1S/C11H15N7O3/c1-11(21)2-3-17(5-8(11)19)10(20)7-4-9(14-13-7)18-6-12-15-16-18/h4,6,8,19,21H,2-3,5H2,1H3,(H,13,14)/t8-,11+/m0/s1
• InChIKey: OQHWSJUILWWOSR-GZMMTYOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.3091545
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.0036771
• LogD (pH = 7.4): -2.003723
• Log P: -2.0036705
• 摩尔折射率: 73.893 cm^3
• 极化性: 26.440063 Å^3
• 极化表面积: 133.05 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: 7
• 质子供体: 3
• Log P: -3.41
• LOG S: 0.26
• 极化表面积: 133.05 Å^2
• 可自由旋转的化学键: 2