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

• ChemBase编号: 770570
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)NC(C)(C)C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C21H30N4O/c1-14-7-9-15(10-8-14)25-18-12-21(5,6)11-17(16(18)13-22-25)23-19(26)24-20(2,3)4/h7-10,13,17H,11-12H2,1-6H3,(H2,23,24,26)
• InChIKey: HYLWKINDCMYNDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9875345
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8010678
• LogD (pH = 7.4): 3.8011427
• Log P: 3.8011436
• 摩尔折射率: 105.9941 cm^3
• 极化性: 40.965233 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: 4.4
• LOG S: -5.54
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3