1-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(propan-2-yl)urea

• ChemBase编号: 507703
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)NC(C)C)(C)C
• Canonical SMILES: CC(NC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1)C
• InChI: InChI=1S/C19H26N4O/c1-13(2)21-18(24)22-16-10-19(3,4)11-17-15(16)12-20-23(17)14-8-6-5-7-9-14/h5-9,12-13,16H,10-11H2,1-4H3,(H2,21,22,24)
• InChIKey: HYBUBNKBXMNVPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-3-(propan-2-yl)urea
• IUPAC传统名: 1-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-3-isopropylurea
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-N'-isopropylurea

理论计算性质

JChem

• Acid pKa: 14.973845
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0070698
• LogD (pH = 7.4): 3.0071447
• Log P: 3.0071456
• 摩尔折射率: 96.3147 cm^3
• 极化性: 37.357357 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: 3.59
• LOG S: -4.65
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3