N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 825386
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C16H20N4O2/c1-20-14(9-13(19-20)11-5-3-2-4-6-11)16(22)18-12-7-8-17-10-15(12)21/h2-6,9,12,15,17,21H,7-8,10H2,1H3,(H,18,22)/t12-,15-/m1/s1
• InChIKey: IKUBYOZKPCDXSL-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-methyl-5-phenylpyrazole-3-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-1-methyl-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1083
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7753026
• LogD (pH = 7.4): -1.6058275
• Log P: 0.38196257
• 摩尔折射率: 94.8317 cm^3
• 极化性: 33.308437 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 3
• Log P: -0.38
• LOG S: -2.38
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3