1-(4-cyano-2-ethylphenyl)-3-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]urea

• ChemBase编号: 617470
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: C(=O)(Nc1c(cc(C#N)cc1)CC)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CCc1cc(C#N)ccc1NC(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C16H19N5O/c1-4-13-7-12(8-17)5-6-14(13)20-16(22)21(3)10-15-18-9-11(2)19-15/h5-7,9H,4,10H2,1-3H3,(H,18,19)(H,20,22)
• InChIKey: QMUOMNIELLIHCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyano-2-ethylphenyl)-3-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]urea
• IUPAC传统名: 1-(4-cyano-2-ethylphenyl)-3-methyl-3-[(4-methyl-1H-imidazol-2-yl)methyl]urea
• 别名: N'-(4-cyano-2-ethylphenyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.140844
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3216405
• LogD (pH = 7.4): 1.9302183
• Log P: 1.9493887
• 摩尔折射率: 86.2408 cm^3
• 极化性: 31.796339 Å^3
• 极化表面积: 84.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.27
• 极化表面积: 84.81 Å^2
• 可自由旋转的化学键: 4