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

• ChemBase编号: 567365
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)CC)C(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C17H22N4O2/c1-2-11-3-5-12(6-4-11)14-9-15(21-20-14)17(23)19-13-7-8-18-10-16(13)22/h3-6,9,13,16,18,22H,2,7-8,10H2,1H3,(H,19,23)(H,20,21)/t13-,16-/m1/s1
• InChIKey: ZGLBBHLXAPSNTK-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.720882
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.9397602
• LogD (pH = 7.4): -0.7686392
• Log P: 0.53966534
• 摩尔折射率: 89.2579 cm^3
• 极化性: 35.152306 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.43
• LOG S: -1.86
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4