3-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1-{[1-(2-phenylethyl)piperidin-4-yl]methyl}urea

• ChemBase编号: 547231
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(cc(nn1C)C(C)C)NC(=O)NCC1CCN(CCc2ccccc2)CC1
• Canonical SMILES: CC(c1cc(n(n1)C)NC(=O)NCC1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C22H33N5O/c1-17(2)20-15-21(26(3)25-20)24-22(28)23-16-19-10-13-27(14-11-19)12-9-18-7-5-4-6-8-18/h4-8,15,17,19H,9-14,16H2,1-3H3,(H2,23,24,28)
• InChIKey: JLCCXHOZYGAHQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]-1-{[1-(2-phenylethyl)piperidin-4-yl]methyl}urea
• IUPAC传统名: 3-(5-isopropyl-2-methylpyrazol-3-yl)-1-{[1-(2-phenylethyl)piperidin-4-yl]methyl}urea
• 别名: N-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)-N'-{[1-(2-phenylethyl)piperidin-4-yl]methyl}urea

理论计算性质

JChem

• 极化性: 43.56614 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.342824
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.16317616
• LogD (pH = 7.4): 1.58271
• Log P: 3.4936712
• 摩尔折射率: 126.0807 cm^3

Provided by Chembridge

• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 3.89
• LOG S: -5.32