1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 621021
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)Nc1cc2c(cc1)COC2
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)Nc1ccc2c(c1)COC2)C
• InChI: InChI=1S/C18H24N4O2/c1-4-7-22-13(3)17(12(2)21-22)9-19-18(23)20-16-6-5-14-10-24-11-15(14)8-16/h5-6,8H,4,7,9-11H2,1-3H3,(H2,19,20,23)
• InChIKey: ZIAVATDJJSDFBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-(1,3-dihydro-2-benzofuran-5-yl)-3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]urea
• 别名: N-(1,3-dihydro-2-benzofuran-5-yl)-N'-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.423621
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0887527
• LogD (pH = 7.4): 2.090661
• Log P: 2.0906858
• 摩尔折射率: 107.1459 cm^3
• 极化性: 35.349464 Å^3
• 极化表面积: 68.18 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: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.68
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5