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

• ChemBase编号: 399876
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1noc(c1)C
• Canonical SMILES: Cc1onc(c1)C(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H22N4O2/c1-12-7-8-15(9-13(12)2)24-19-6-4-5-17(16(19)11-21-24)22-20(25)18-10-14(3)26-23-18/h7-11,17H,4-6H2,1-3H3,(H,22,25)
• InChIKey: GELGQCKRJNOFAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.67081 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.435294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5874593
• LogD (pH = 7.4): 3.5875356
• Log P: 3.5875401
• 摩尔折射率: 101.5228 cm^3

Provided by Chembridge

• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -6.19