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

• ChemBase编号: 364166
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: n1(nnnc1C)c1cc(NC(=O)NCCn2c(ncc2)CC)ccc1
• Canonical SMILES: CCc1nccn1CCNC(=O)Nc1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C16H20N8O/c1-3-15-17-7-9-23(15)10-8-18-16(25)19-13-5-4-6-14(11-13)24-12(2)20-21-22-24/h4-7,9,11H,3,8,10H2,1-2H3,(H2,18,19,25)
• InChIKey: PQPCYZXCMYZGGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.299136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -8.76186E-4
• LogD (pH = 7.4): 0.79718035
• Log P: 0.9921033
• 摩尔折射率: 96.8781 cm^3
• 极化性: 35.313118 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: 0.78
• LOG S: -2.35
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6