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

• ChemBase编号: 538572
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: c1(c(c([nH]n1)c1ccc(cc1)Cl)C)C(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1n[nH]c(c1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H19ClN4O2/c1-9-14(10-2-4-11(17)5-3-10)20-21-15(9)16(23)19-12-6-7-18-8-13(12)22/h2-5,12-13,18,22H,6-8H2,1H3,(H,19,23)(H,20,21)/t12-,13-/m1/s1
• InChIKey: CYQQDGDWBATHAT-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.696523
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.7814931
• LogD (pH = 7.4): -0.6120185
• Log P: 1.2125301
• 摩尔折射率: 89.4617 cm^3
• 极化性: 35.17631 Å^3
• 极化表面积: 90.04 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: 4
• Log P: 0.47
• LOG S: -2.04
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 3