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

• ChemBase编号: 612957
• 分子式: C16H20N8O2
• 平均质量: 356.3824
• 单一同位素质量: 356.17092192
• SMILES: n1(nnnc1)c1c(NC(=O)NCCn2c(ncc2)CC)cc(cc1)OC
• Canonical SMILES: CCc1nccn1CCNC(=O)Nc1cc(OC)ccc1n1cnnn1
• InChI: InChI=1S/C16H20N8O2/c1-3-15-17-6-8-23(15)9-7-18-16(25)20-13-10-12(26-2)4-5-14(13)24-11-19-21-22-24/h4-6,8,10-11H,3,7,9H2,1-2H3,(H2,18,20,25)
• InChIKey: BNKPGSLLXMLXHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.122028
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.28161204
• LogD (pH = 7.4): 0.5164371
• Log P: 0.7113673
• 摩尔折射率: 98.9006 cm^3
• 极化性: 36.096016 Å^3
• 极化表面积: 111.78 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: 6
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.39
• 极化表面积: 111.78 Å^2
• 可自由旋转的化学键: 7