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

• ChemBase编号: 455732
• 分子式: C14H18N8O
• 平均质量: 314.34572
• 单一同位素质量: 314.16035724
• SMILES: c12n(cnn2)cccc1NC(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: O=C(Nc1cccn2c1nnc2)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C14H18N8O/c1-10-17-11(2)22(20-10)8-4-6-15-14(23)18-12-5-3-7-21-9-16-19-13(12)21/h3,5,7,9H,4,6,8H2,1-2H3,(H2,15,18,23)
• InChIKey: NJTQOUMYFORIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• IUPAC传统名: 3-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1-{[1,2,4]triazolo[4,3-a]pyridin-8-yl}urea
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-N'-[1,2,4]triazolo[4,3-a]pyridin-8-ylurea

理论计算性质

JChem

• Acid pKa: 11.091949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5882582
• LogD (pH = 7.4): -0.5872041
• Log P: -0.5871044
• 摩尔折射率: 100.686 cm^3
• 极化性: 31.223574 Å^3
• 极化表面积: 102.03 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: 2
• Log P: -0.48
• LOG S: -2.39
• 极化表面积: 102.03 Å^2
• 可自由旋转的化学键: 5