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

• ChemBase编号: 863677
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)c1cc(no1)C(C)C
• Canonical SMILES: CC(c1noc(c1)C(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C22H26N4O2/c1-13(2)19-11-21(28-25-19)22(27)24-18-6-5-7-20-17(18)12-23-26(20)16-9-8-14(3)15(4)10-16/h8-13,18H,5-7H2,1-4H3,(H,24,27)
• InChIKey: DIEUNCUKGOLVQQ-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]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-isopropyl-1,2-oxazole-5-carboxamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-isopropyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.484334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2969403
• LogD (pH = 7.4): 4.2969894
• Log P: 4.297022
• 摩尔折射率: 110.4155 cm^3
• 极化性: 41.347935 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: 4.56
• LOG S: -7.13
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3