3-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)-1-methyl-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]urea

• ChemBase编号: 453029
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(n(ncc1c1ccccc1)C(C)(C)C)NC(=O)N(CCn1c(ncc1)C)C
• Canonical SMILES: O=C(N(CCn1ccnc1C)C)Nc1c(cnn1C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C21H28N6O/c1-16-22-11-12-26(16)14-13-25(5)20(28)24-19-18(17-9-7-6-8-10-17)15-23-27(19)21(2,3)4/h6-12,15H,13-14H2,1-5H3,(H,24,28)
• InChIKey: VVCWVYMDCHFCDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)-1-methyl-1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]urea
• IUPAC传统名: 3-(2-tert-butyl-4-phenylpyrazol-3-yl)-1-methyl-1-[2-(2-methylimidazol-1-yl)ethyl]urea
• 别名: N'-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)-N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.025992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5613759
• LogD (pH = 7.4): 2.331744
• Log P: 2.5730906
• 摩尔折射率: 122.8708 cm^3
• 极化性: 43.24978 Å^3
• 极化表面积: 67.98 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.32
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6