1-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea

• ChemBase编号: 748078
• 分子式: C14H18N8O
• 平均质量: 314.34572
• 单一同位素质量: 314.16035724
• SMILES: c12n(nc(n1)C)cccc2NC(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Nc1cccn2c1nc(n2)C)C
• InChI: InChI=1S/C14H18N8O/c1-4-21-12(15-8-16-21)9(2)17-14(23)19-11-6-5-7-22-13(11)18-10(3)20-22/h5-9H,4H2,1-3H3,(H2,17,19,23)
• InChIKey: UFUQWMNMZUTLHM-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-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• IUPAC传统名: 1-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-{2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl}urea
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-N'-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea

理论计算性质

JChem

• Acid pKa: 11.172211
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4720308
• LogD (pH = 7.4): 1.472141
• Log P: 1.4722142
• 摩尔折射率: 109.0721 cm^3
• 极化性: 31.208916 Å^3
• 极化表面积: 102.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.82
• 极化表面积: 102.03 Å^2
• 可自由旋转的化学键: 4