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

• ChemBase编号: 513988
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H22N4O4/c1-12-7-16(28-24-12)8-14-10-27-11-19(14)21-20(25)18-9-17(22-23-18)13-3-5-15(26-2)6-4-13/h3-7,9,14,19H,8,10-11H2,1-2H3,(H,21,25)(H,22,23)/t14-,19+/m1/s1
• InChIKey: KFONCKQENBAVLS-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-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-methoxyphenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-methoxyphenyl)-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: 9.454161
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3660089
• LogD (pH = 7.4): 1.36236
• Log P: 1.3660835
• 摩尔折射率: 103.6129 cm^3
• 极化性: 39.964893 Å^3
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.29
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 6