3-tert-butyl-1-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]urea

• ChemBase编号: 608542
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(c2c(cn1)C(NC(=O)NC(C)(C)C)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: O=C(NC(C)(C)C)NC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C20H28N4O/c1-13-8-6-10-17(14(13)2)24-18-11-7-9-16(15(18)12-21-24)22-19(25)23-20(3,4)5/h6,8,10,12,16H,7,9,11H2,1-5H3,(H2,22,23,25)
• InChIKey: FGETUOGGTXEDAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]urea
• IUPAC传统名: 3-tert-butyl-1-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]urea
• 别名: N-(tert-butyl)-N'-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]urea

理论计算性质

JChem

• Acid pKa: 14.92799
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7274184
• LogD (pH = 7.4): 3.7274978
• Log P: 3.727499
• 摩尔折射率: 102.0116 cm^3
• 极化性: 39.043934 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: 3.82
• LOG S: -4.95
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3