3-(4-hydroxyphenyl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 675045
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(cc1)O)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C19H24N4O3/c24-14-6-4-13(5-7-14)15-10-16(22-21-15)19(25)20-17-11-26-12-18(17)23-8-2-1-3-9-23/h4-7,10,17-18,24H,1-3,8-9,11-12H2,(H,20,25)(H,21,22)/t17-,18-/m0/s1
• InChIKey: JJJLYCLFIFNADA-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-[(3R*,4R*)-4-(1-piperidinyl)tetrahydro-3-furanyl]-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 3
• Log P: 1.37
• LOG S: -2.39

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.15596
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.33341804
• LogD (pH = 7.4): 1.339854
• Log P: 1.5906456
• 摩尔折射率: 98.9191 cm^3
• 极化性: 38.860527 Å^3
• 极化表面积: 90.48 Å^2