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

• ChemBase编号: 437377
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)NC(C)(C)C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C20H27FN4O/c1-19(2,3)24-18(26)23-16-10-20(4,5)11-17-15(16)12-22-25(17)14-8-6-13(21)7-9-14/h6-9,12,16H,10-11H2,1-5H3,(H2,23,24,26)
• InChIKey: FEBHDCFQYNKWFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.324884
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4303484
• LogD (pH = 7.4): 3.4304233
• Log P: 3.4304242
• 摩尔折射率: 101.1693 cm^3
• 极化性: 38.84582 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: 3.99
• LOG S: -5.22
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3