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

• ChemBase编号: 738957
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)NC(C)(C)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)NC(C)(C)C
• InChI: InChI=1S/C21H30N4O2/c1-20(2,3)24-19(26)23-17-11-21(4,5)12-18-16(17)13-22-25(18)14-7-9-15(27-6)10-8-14/h7-10,13,17H,11-12H2,1-6H3,(H2,23,24,26)
• InChIKey: JENDEGYUGVAKQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.710139
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.129975
• LogD (pH = 7.4): 3.1300502
• Log P: 3.1300511
• 摩尔折射率: 107.4161 cm^3
• 极化性: 41.70824 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.85
• LOG S: -5.19
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4