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

• ChemBase编号: 852989
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H22N4O3/c1-12-3-5-14(6-4-12)17-9-18(23-22-17)20(25)21-19-11-26-10-15(19)8-16-7-13(2)24-27-16/h3-7,9,15,19H,8,10-11H2,1-2H3,(H,21,25)(H,22,23)/t15-,19+/m1/s1
• InChIKey: JMGGPIXRMYWKQA-BEFAXECRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.434171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0371003
• LogD (pH = 7.4): 2.033278
• Log P: 2.0371761
• 摩尔折射率: 102.1909 cm^3
• 极化性: 39.198185 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.72
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5