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

• ChemBase编号: 621922
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)NC(C)(C)C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-19(2,3)23-18(25)22-16-11-20(4,5)12-17-15(16)13-21-24(17)14-9-7-6-8-10-14/h6-10,13,16H,11-12H2,1-5H3,(H2,22,23,25)
• InChIKey: GDBJQPARJBQYRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9634495
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2876463
• LogD (pH = 7.4): 3.2877214
• Log P: 3.2877223
• 摩尔折射率: 100.9529 cm^3
• 极化性: 39.201405 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: 3.94
• LOG S: -5.05
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3