6,6-dimethyl-1-(4-methylphenyl)-N-(1,2-oxazol-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 374787
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c12c(cnn1c1ccc(cc1)C)C(NCc1nocc1)CC(C2)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1nocc1
• InChI: InChI=1S/C20H24N4O/c1-14-4-6-16(7-5-14)24-19-11-20(2,3)10-18(17(19)13-22-24)21-12-15-8-9-25-23-15/h4-9,13,18,21H,10-12H2,1-3H3
• InChIKey: XZBGDWSJKDUHJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-1-(4-methylphenyl)-N-(1,2-oxazol-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 6,6-dimethyl-1-(4-methylphenyl)-N-(1,2-oxazol-3-ylmethyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: N-(3-isoxazolylmethyl)-6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9478599
• LogD (pH = 7.4): 3.4301622
• Log P: 3.6412778
• 摩尔折射率: 99.4783 cm^3
• 极化性: 38.35345 Å^3
• 极化表面积: 55.88 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: 2.98
• LOG S: -4.64
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 4