N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 490190
• 分子式: C10H14N8O2
• 平均质量: 278.27056
• 单一同位素质量: 278.12397173
• SMILES: c1(c(C(=O)N[C@H]2[C@H](O)CNCC2)c[nH]n1)n1nnnc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C10H14N8O2/c19-8-4-11-2-1-7(8)14-10(20)6-3-12-15-9(6)18-5-13-16-17-18/h3,5,7-8,11,19H,1-2,4H2,(H,12,15)(H,14,20)/t7-,8-/m1/s1
• InChIKey: YSWPDMCPMYWHJP-HTQZYQBOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.061653
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -5.2201753
• LogD (pH = 7.4): -4.050694
• Log P: -2.0629084
• 摩尔折射率: 72.2224 cm^3
• 极化性: 25.462988 Å^3
• 极化表面积: 133.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: -2.64
• LOG S: -0.28
• 极化表面积: 133.64 Å^2
• 可自由旋转的化学键: 3