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

• ChemBase编号: 716712
• 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)NCCC)(C)C
• Canonical SMILES: CCCNC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)C
• InChI: InChI=1S/C20H28N4O/c1-5-10-21-19(25)23-17-11-20(3,4)12-18-16(17)13-22-24(18)15-8-6-14(2)7-9-15/h6-9,13,17H,5,10-12H2,1-4H3,(H2,21,23,25)
• InChIKey: ZMOFCVOOSHKLRE-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-propylurea
• IUPAC传统名: 1-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-propylurea
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N'-propylurea

理论计算性质

JChem

• Acid pKa: 15.047999
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6264384
• LogD (pH = 7.4): 3.6265135
• Log P: 3.6265144
• 摩尔折射率: 101.4611 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.23
• LOG S: -5.29
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4