3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide

• ChemBase编号: 356220
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)ccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H26N4O3/c1-14-7-16(3)26(24-14)11-17-5-4-6-18(9-17)22(27)23-21-13-28-12-19(21)10-20-8-15(2)25-29-20/h4-9,19,21H,10-13H2,1-3H3,(H,23,27)/t19-,21+/m1/s1
• InChIKey: UKRAIPVUSRVVNL-CTNGQTDRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.978957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7469851
• LogD (pH = 7.4): 1.7497236
• Log P: 1.7497586
• 摩尔折射率: 122.0778 cm^3
• 极化性: 41.37549 Å^3
• 极化表面积: 82.18 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.4
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6