N-[(3R,4R)-3-hydroxypiperidin-4-yl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 630889
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C13H22N4O2/c1-8(2)10-6-11(17(3)16-10)13(19)15-9-4-5-14-7-12(9)18/h6,8-9,12,14,18H,4-5,7H2,1-3H3,(H,15,19)/t9-,12-/m1/s1
• InChIKey: CSDSDDSZSIITJC-BXKDBHETSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.039293
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4335477
• LogD (pH = 7.4): -2.2640116
• Log P: -0.27622083
• 摩尔折射率: 83.8604 cm^3
• 极化性: 27.83664 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: -0.95
• LOG S: -1.64
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3