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

• ChemBase编号: 783266
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c(c(nn1C)CC)CC)NC(=O)NCc1c(Cn2nccc2)cccc1
• Canonical SMILES: CCc1c(CC)nn(c1NC(=O)NCc1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C20H26N6O/c1-4-17-18(5-2)24-25(3)19(17)23-20(27)21-13-15-9-6-7-10-16(15)14-26-12-8-11-22-26/h6-12H,4-5,13-14H2,1-3H3,(H2,21,23,27)
• InChIKey: ITBIZCPJAZURQO-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-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}urea
• IUPAC传统名: 3-(4,5-diethyl-2-methylpyrazol-3-yl)-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}urea
• 别名: N-(3,4-diethyl-1-methyl-1H-pyrazol-5-yl)-N'-[2-(1H-pyrazol-1-ylmethyl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 13.840989
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2844334
• LogD (pH = 7.4): 3.2849336
• Log P: 3.2849402
• 摩尔折射率: 129.6403 cm^3
• 极化性: 39.876442 Å^3
• 极化表面积: 76.77 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: 2
• Log P: 3.22
• LOG S: -4.62
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7