N-{1-[4-(tert-butylcarbamoyl)phenyl]-1H-pyrazol-4-yl}oxane-4-carboxamide

• ChemBase编号: 610235
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(ncc(c1)NC(=O)C1CCOCC1)c1ccc(C(=O)NC(C)(C)C)cc1
• Canonical SMILES: O=C(C1CCOCC1)Nc1cnn(c1)c1ccc(cc1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H26N4O3/c1-20(2,3)23-19(26)14-4-6-17(7-5-14)24-13-16(12-21-24)22-18(25)15-8-10-27-11-9-15/h4-7,12-13,15H,8-11H2,1-3H3,(H,22,25)(H,23,26)
• InChIKey: WLACXVDVIGOSLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(tert-butylcarbamoyl)phenyl]-1H-pyrazol-4-yl}oxane-4-carboxamide
• IUPAC传统名: N-{1-[4-(tert-butylcarbamoyl)phenyl]pyrazol-4-yl}oxane-4-carboxamide
• 别名: N-(1-{4-[(tert-butylamino)carbonyl]phenyl}-1H-pyrazol-4-yl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.694797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8460472
• LogD (pH = 7.4): 1.8460355
• Log P: 1.8460565
• 摩尔折射率: 105.8141 cm^3
• 极化性: 39.82006 Å^3
• 极化表面积: 85.25 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: 1.46
• LOG S: -5.32
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5