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

• ChemBase编号: 524326
• 分子式: C15H19N9O
• 平均质量: 341.37106
• 单一同位素质量: 341.17125627
• SMILES: n1(nnnc1C)c1ccc(NC(=O)NCCc2n(cnn2)CC)cc1
• Canonical SMILES: CCn1cnnc1CCNC(=O)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C15H19N9O/c1-3-23-10-17-20-14(23)8-9-16-15(25)18-12-4-6-13(7-5-12)24-11(2)19-21-22-24/h4-7,10H,3,8-9H2,1-2H3,(H2,16,18,25)
• InChIKey: RHJYLJLZFDQCBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.565494
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2023717
• LogD (pH = 7.4): -0.20221165
• Log P: -0.20220958
• 摩尔折射率: 97.3253 cm^3
• 极化性: 34.456898 Å^3
• 极化表面积: 115.44 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: 6
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.25
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 6