1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-(1-methyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 770574
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(cn(nc1)C)NC(=O)NC(CC1Cc2c(C1)cccc2)(C)C
• Canonical SMILES: O=C(NC(CC1Cc2c(C1)cccc2)(C)C)Nc1cnn(c1)C
• InChI: InChI=1S/C18H24N4O/c1-18(2,21-17(23)20-16-11-19-22(3)12-16)10-13-8-14-6-4-5-7-15(14)9-13/h4-7,11-13H,8-10H2,1-3H3,(H2,20,21,23)
• InChIKey: SXHOIZPAXFRUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-(1-methyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-(1-methylpyrazol-4-yl)urea
• 别名: N-[2-(2,3-dihydro-1H-inden-2-yl)-1,1-dimethylethyl]-N'-(1-methyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.392022
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.020494
• LogD (pH = 7.4): 3.0204737
• Log P: 3.020516
• 摩尔折射率: 104.211 cm^3
• 极化性: 34.672585 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: 3.38
• LOG S: -4.37
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4