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

• ChemBase编号: 381976
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)NCC)(C)C
• Canonical SMILES: CCNC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C19H26N4O/c1-5-20-18(24)22-16-10-19(3,4)11-17-15(16)12-21-23(17)14-8-6-13(2)7-9-14/h6-9,12,16H,5,10-11H2,1-4H3,(H2,20,22,24)
• InChIKey: NUDXACQVPXBIJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012991
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1039162
• LogD (pH = 7.4): 3.103991
• Log P: 3.103992
• 摩尔折射率: 96.9371 cm^3
• 极化性: 37.27718 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: 3.7
• LOG S: -4.74
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3