N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 619784
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)c1c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H26N4O2/c1-14-20(28-13-23-14)21(27)25-18-6-5-7-19-17(18)12-24-26(19)16-10-8-15(9-11-16)22(2,3)4/h8-13,18H,5-7H2,1-4H3,(H,25,27)
• InChIKey: QSQODYSBELEHGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.098857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1489782
• LogD (pH = 7.4): 3.1490507
• Log P: 3.1490593
• 摩尔折射率: 109.065 cm^3
• 极化性: 41.422802 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -6.2
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4