3-(4-hydroxyphenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 478236
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H20N4O4/c1-11-6-15(27-23-11)7-13-9-26-10-18(13)20-19(25)17-8-16(21-22-17)12-2-4-14(24)5-3-12/h2-6,8,13,18,24H,7,9-10H2,1H3,(H,20,25)(H,21,22)/t13-,18+/m1/s1
• InChIKey: CYQHRWIPVGTMMT-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.147042
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2200654
• LogD (pH = 7.4): 1.2125726
• Log P: 1.2201895
• 摩尔折射率: 99.1306 cm^3
• 极化性: 38.0583 Å^3
• 极化表面积: 113.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.23
• LOG S: -2.42
• 极化表面积: 113.27 Å^2
• 可自由旋转的化学键: 5