1-(2,3-dihydro-1H-inden-5-yl)-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-methylurea

• ChemBase编号: 850861
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: C(=O)(N(Cc1cn(nc1)CC)C)Nc1cc2c(cc1)CCC2
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)Nc1ccc2c(c1)CCC2)C
• InChI: InChI=1S/C17H22N4O/c1-3-21-12-13(10-18-21)11-20(2)17(22)19-16-8-7-14-5-4-6-15(14)9-16/h7-10,12H,3-6,11H2,1-2H3,(H,19,22)
• InChIKey: FTBJWLUUUQRXAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-5-yl)-3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-methylurea
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-5-yl)-3-[(1-ethylpyrazol-4-yl)methyl]-3-methylurea
• 别名: N'-(2,3-dihydro-1H-inden-5-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.737684
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8415143
• LogD (pH = 7.4): 2.8415883
• Log P: 2.8415895
• 摩尔折射率: 100.5369 cm^3
• 极化性: 32.823883 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.33
• LOG S: -3.37
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4