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

• ChemBase编号: 368200
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c1(NC(=O)N(Cc2n(ccn2)CC)C)n(ncc1C)C(CC)CC
• Canonical SMILES: CCn1ccnc1CN(C(=O)Nc1c(C)cnn1C(CC)CC)C
• InChI: InChI=1S/C17H28N6O/c1-6-14(7-2)23-16(13(4)11-19-23)20-17(24)21(5)12-15-18-9-10-22(15)8-3/h9-11,14H,6-8,12H2,1-5H3,(H,20,24)
• InChIKey: HQAKWEJZQCSAPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-methyl-3-[4-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-1-methyl-3-[4-methyl-2-(pentan-3-yl)pyrazol-3-yl]urea
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N'-[1-(1-ethylpropyl)-4-methyl-1H-pyrazol-5-yl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.74929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8995245
• LogD (pH = 7.4): 2.4167886
• Log P: 2.4334166
• 摩尔折射率: 107.3441 cm^3
• 极化性: 35.905506 Å^3
• 极化表面积: 67.98 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: 2.33
• LOG S: -3.61
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7