3-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-1-methyl-1-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea

• ChemBase编号: 754389
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(NC(=O)N(Cc2c(CN3CCCC3)cccc2)C)c(c(nn1C)CC)CC
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)N(Cc1ccccc1CN1CCCC1)C)C
• InChI: InChI=1S/C22H33N5O/c1-5-19-20(6-2)24-26(4)21(19)23-22(28)25(3)15-17-11-7-8-12-18(17)16-27-13-9-10-14-27/h7-8,11-12H,5-6,9-10,13-16H2,1-4H3,(H,23,28)
• InChIKey: SWPNGIXIDZOLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-1-methyl-1-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea
• IUPAC传统名: 3-(4,5-diethyl-2-methylpyrazol-3-yl)-1-methyl-1-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}urea
• 别名: N'-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 13.749715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4862088
• LogD (pH = 7.4): 2.0645535
• Log P: 3.7034774
• 摩尔折射率: 127.1047 cm^3
• 极化性: 43.558 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.97
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7