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

• ChemBase编号: 539617
• 分子式: C14H18N8O2
• 平均质量: 330.34512
• 单一同位素质量: 330.15527186
• SMILES: c12n(cnn2)cccc1NC(=O)NCCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)Nc1cccn2c1nnc2
• InChI: InChI=1S/C14H18N8O2/c1-24-8-7-21-9-16-19-12(21)4-5-15-14(23)18-11-3-2-6-22-10-17-20-13(11)22/h2-3,6,9-10H,4-5,7-8H2,1H3,(H2,15,18,23)
• InChIKey: PYHNFNLZLLNAOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.090734
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9409845
• LogD (pH = 7.4): -1.9407187
• Log P: -1.9406302
• 摩尔折射率: 92.3392 cm^3
• 极化性: 32.04273 Å^3
• 极化表面积: 111.26 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: 6
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.12
• 极化表面积: 111.26 Å^2
• 可自由旋转的化学键: 7