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

• ChemBase编号: 613889
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(nn(nn1)CC)c1cc(NC(=O)NCc2n(cnc2)CC(C)C)ccc1
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)NC(=O)NCc1cncn1CC(C)C
• InChI: InChI=1S/C18H24N8O/c1-4-26-23-17(22-24-26)14-6-5-7-15(8-14)21-18(27)20-10-16-9-19-12-25(16)11-13(2)3/h5-9,12-13H,4,10-11H2,1-3H3,(H2,20,21,27)
• InChIKey: KXADAOVBPFDZPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.202193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.13857
• LogD (pH = 7.4): 2.672515
• Log P: 2.7083542
• 摩尔折射率: 127.907 cm^3
• 极化性: 38.981197 Å^3
• 极化表面积: 102.55 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: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.53
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 7