1-[2-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase编号: 345232
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: n1(nnnc1)c1cc(NC(=O)NCc2n(cnc2)CC(C)C)c(cc1)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)Nc1cc(ccc1C)n1cnnn1)C
• InChI: InChI=1S/C17H22N8O/c1-12(2)9-24-10-18-7-15(24)8-19-17(26)21-16-6-14(5-4-13(16)3)25-11-20-22-23-25/h4-7,10-12H,8-9H2,1-3H3,(H2,19,21,26)
• InChIKey: UJHYRBPOVXSLPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-5-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC传统名: 1-[2-methyl-5-(1,2,3,4-tetrazol-1-yl)phenyl]-3-{[3-(2-methylpropyl)imidazol-4-yl]methyl}urea
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-N'-[2-methyl-5-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.405655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1707182
• LogD (pH = 7.4): 1.613414
• Log P: 1.6459159
• 摩尔折射率: 102.5563 cm^3
• 极化性: 37.14521 Å^3
• 极化表面积: 102.55 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: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.81
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6