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

• ChemBase编号: 589146
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(=O)(Nc1c2c(CCC2)ccc1)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)Nc1cccc2c1CCC2
• InChI: InChI=1S/C18H24N4O/c1-21(11-5-6-14-12-19-22(2)13-14)18(23)20-17-10-4-8-15-7-3-9-16(15)17/h4,8,10,12-13H,3,5-7,9,11H2,1-2H3,(H,20,23)
• InChIKey: UFKLCYHONOPRKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.541251
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2179074
• LogD (pH = 7.4): 3.2180097
• Log P: 3.2180114
• 摩尔折射率: 105.1443 cm^3
• 极化性: 34.66823 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.76
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5