N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide

• ChemBase编号: 573008
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)Cc1c(onc1C)C
• Canonical SMILES: O=C(Cc1c(C)noc1C)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C24H30N4O2/c1-15-19(16(2)30-27-15)13-23(29)26-21-7-6-8-22-20(21)14-25-28(22)18-11-9-17(10-12-18)24(3,4)5/h9-12,14,21H,6-8,13H2,1-5H3,(H,26,29)
• InChIKey: URNLRWGBXSOERJ-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]-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• IUPAC传统名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• 别名: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(3,5-dimethyl-4-isoxazolyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.72495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8313107
• LogD (pH = 7.4): 3.8314373
• Log P: 3.831439
• 摩尔折射率: 119.1212 cm^3
• 极化性: 45.23397 Å^3
• 极化表面积: 72.95 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: 1
• Log P: 3.76
• LOG S: -6.83
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5