1-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea

• ChemBase编号: 714190
• 分子式: C15H19N7O3
• 平均质量: 345.35646
• 单一同位素质量: 345.1549375
• SMILES: c1(ncnn1CC)C(NC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC)C
• Canonical SMILES: CC(c1ncnn1CC)NC(=O)Nc1cc2[nH]c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C15H19N7O3/c1-4-22-13(16-7-17-22)8(2)18-14(23)21-11-5-9-10(6-12(11)25-3)20-15(24)19-9/h5-8H,4H2,1-3H3,(H2,18,21,23)(H2,19,20,24)
• InChIKey: FYBHSWGEKDJBIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(6-methoxy-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)urea
• IUPAC传统名: 1-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(6-methoxy-2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)urea
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-N'-(6-methoxy-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 11.791656
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.5800919
• LogD (pH = 7.4): 0.58011395
• Log P: 0.5801312
• 摩尔折射率: 106.154 cm^3
• 极化性: 33.37941 Å^3
• 极化表面积: 122.2 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: 5
• 质子供体: 4
• Log P: 0.84
• LOG S: -2.44
• 极化表面积: 129.72 Å^2
• 可自由旋转的化学键: 5