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

• ChemBase编号: 686629
• 分子式: C15H19N9O2
• 平均质量: 357.37046
• 单一同位素质量: 357.16617089
• SMILES: n1(nnnc1)c1cc(NC(=O)NCCc2n(cnn2)CC)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)NCCc2nncn2CC)cc(c1)n1cnnn1
• InChI: InChI=1S/C15H19N9O2/c1-3-23-9-17-20-14(23)4-5-16-15(25)19-11-6-12(8-13(7-11)26-2)24-10-18-21-22-24/h6-10H,3-5H2,1-2H3,(H2,16,19,25)
• InChIKey: CYWKAOLKBXGGFN-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-[3-methoxy-5-(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-[3-methoxy-5-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-N'-[3-methoxy-5-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.956755
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.48310748
• LogD (pH = 7.4): -0.48294875
• Log P: -0.48294556
• 摩尔折射率: 99.3478 cm^3
• 极化性: 35.2509 Å^3
• 极化表面积: 124.67 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: 7
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.29
• 极化表面积: 124.67 Å^2
• 可自由旋转的化学键: 7