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

• ChemBase编号: 864524
• 分子式: C15H19N9O
• 平均质量: 341.37106
• 单一同位素质量: 341.17125627
• SMILES: n1(nnnc1)c1cc(NC(=O)NCCc2ncnn2C)c(c(c1)C)C
• Canonical SMILES: O=C(Nc1cc(cc(c1C)C)n1cnnn1)NCCc1ncnn1C
• InChI: InChI=1S/C15H19N9O/c1-10-6-12(24-9-18-21-22-24)7-13(11(10)2)20-15(25)16-5-4-14-17-8-19-23(14)3/h6-9H,4-5H2,1-3H3,(H2,16,20,25)
• InChIKey: ZJRJFBBQEAWWIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.451177
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.94124395
• LogD (pH = 7.4): 0.9413449
• Log P: 0.9413465
• 摩尔折射率: 108.2282 cm^3
• 极化性: 34.376755 Å^3
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.01
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 5