1-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-ethylurea

• ChemBase编号: 457990
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)NCC)(C)C
• Canonical SMILES: CCNC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-4-19-17(23)21-15-10-18(2,3)11-16-14(15)12-20-22(16)13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3,(H2,19,21,23)
• InChIKey: PRAVJGAFCMKCDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-ethylurea
• IUPAC传统名: 1-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-ethylurea
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-N'-ethylurea

理论计算性质

JChem

• Acid pKa: 14.980948
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5904949
• LogD (pH = 7.4): 2.5905697
• Log P: 2.5905707
• 摩尔折射率: 91.8959 cm^3
• 极化性: 35.513596 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.25
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3