3-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase编号: 553792
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n1(nc(cc1C)C)CC(NC(=O)Nc1c(OC2CCN(CC2)C)cccc1)C
• Canonical SMILES: CN1CCC(CC1)Oc1ccccc1NC(=O)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C21H31N5O2/c1-15-13-17(3)26(24-15)14-16(2)22-21(27)23-19-7-5-6-8-20(19)28-18-9-11-25(4)12-10-18/h5-8,13,16,18H,9-12,14H2,1-4H3,(H2,22,23,27)
• InChIKey: LFNFILHMSIDOBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC传统名: 3-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-N'-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 11.9660635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9493252
• LogD (pH = 7.4): 0.8008358
• Log P: 1.947309
• 摩尔折射率: 123.5611 cm^3
• 极化性: 42.47749 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.5
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6