2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 743805
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c2c(cn1)C(NC(=O)Cc1c(onc1C)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(Cc1c(C)noc1C)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C22H26N4O2/c1-13-7-5-9-20(14(13)2)26-21-10-6-8-19(18(21)12-23-26)24-22(27)11-17-15(3)25-28-16(17)4/h5,7,9,12,19H,6,8,10-11H2,1-4H3,(H,24,27)
• InChIKey: LWJKRODPSDVKBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.001945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3130977
• LogD (pH = 7.4): 3.3132238
• Log P: 3.3132255
• 摩尔折射率: 110.5377 cm^3
• 极化性: 41.4767 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: 2.88
• LOG S: -6.08
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4