1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-methyl-3-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]urea

• ChemBase编号: 791873
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: [nH]1c(NC(=O)N(Cc2n(ccn2)CC)C)nnc1c1cc(ccc1)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)Nc1nnc([nH]1)c1cccc(c1)C)C
• InChI: InChI=1S/C17H21N7O/c1-4-24-9-8-18-14(24)11-23(3)17(25)20-16-19-15(21-22-16)13-7-5-6-12(2)10-13/h5-10H,4,11H2,1-3H3,(H2,19,20,21,22,25)
• InChIKey: STYATUIZRLMLRC-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-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]urea
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-1-methyl-3-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]urea
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-N'-[5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]urea

理论计算性质

JChem

• Acid pKa: 7.8030753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1921029
• LogD (pH = 7.4): 1.5850172
• Log P: 1.6312995
• 摩尔折射率: 108.7179 cm^3
• 极化性: 36.17416 Å^3
• 极化表面积: 91.73 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: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5