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

• ChemBase编号: 857598
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)NC(C)C)(C)C
• Canonical SMILES: CC(NC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C)C
• InChI: InChI=1S/C20H28N4O/c1-13(2)22-19(25)23-17-10-20(4,5)11-18-16(17)12-21-24(18)15-8-6-14(3)7-9-15/h6-9,12-13,17H,10-11H2,1-5H3,(H2,22,23,25)
• InChIKey: LCISZBGTXOHQKU-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-(propan-2-yl)urea
• IUPAC传统名: 1-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-isopropylurea
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N'-isopropylurea

理论计算性质

JChem

• Acid pKa: 15.001553
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5204911
• LogD (pH = 7.4): 3.520566
• Log P: 3.520567
• 摩尔折射率: 101.3559 cm^3
• 极化性: 39.121075 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: 4.05
• LOG S: -5.14
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3