N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 431719
• 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)c1c(onc1CC)C)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: CCc1noc(c1C(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C22H26N4O2/c1-5-18-21(15(4)28-25-18)22(27)24-19-7-6-8-20-17(19)12-23-26(20)16-10-13(2)9-14(3)11-16/h9-12,19H,5-8H2,1-4H3,(H,24,27)
• InChIKey: DXMFDHKZRXBAOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-ethyl-5-methyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.319395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0335083
• LogD (pH = 7.4): 4.033594
• Log P: 4.033596
• 摩尔折射率: 111.1132 cm^3
• 极化性: 41.26948 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: -6.64
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3