3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-methyl-1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}urea

• ChemBase编号: 613049
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)N(Cc1cn(nc1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN(C(=O)Nc1cc(nn1C)C(C)(C)C)C
• InChI: InChI=1S/C21H28N6O/c1-15-8-7-9-17(10-15)27-14-16(12-22-27)13-25(5)20(28)23-19-11-18(21(2,3)4)24-26(19)6/h7-12,14H,13H2,1-6H3,(H,23,28)
• InChIKey: YFKXPTPXEBUVHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.234084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.096223
• LogD (pH = 7.4): 4.096529
• Log P: 4.0965333
• 摩尔折射率: 123.8572 cm^3
• 极化性: 42.472256 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 3.4
• LOG S: -4.88
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5