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

• ChemBase编号: 694502
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c(n[nH]c1)c1cc(ccc1)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H22N4O3/c1-12-4-3-5-14(6-12)19-17(9-21-23-19)20(25)22-18-11-26-10-15(18)8-16-7-13(2)24-27-16/h3-7,9,15,18H,8,10-11H2,1-2H3,(H,21,23)(H,22,25)/t15-,18+/m1/s1
• InChIKey: FJYDLNXBRGEMHQ-QAPCUYQASA-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-(3-methylphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-3-(3-methylphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.917802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1171262
• LogD (pH = 7.4): 2.1158683
• Log P: 2.117175
• 摩尔折射率: 102.3134 cm^3
• 极化性: 39.199062 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: 1.65
• LOG S: -3.28
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5