5-amino-4-chloro-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 825719
• 分子式: C13H13ClN8O
• 平均质量: 332.74832
• 单一同位素质量: 332.09008476
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=C(c1n[nH]c(c1Cl)N)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C13H13ClN8O/c14-9-10(20-21-11(9)15)13(23)17-5-3-8-18-12(22-19-8)7-2-1-4-16-6-7/h1-2,4,6H,3,5H2,(H,17,23)(H3,15,20,21)(H,18,19,22)
• InChIKey: GUXCOQFQHJSKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-4-chloro-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-amino-4-chloro-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-1H-pyrazole-3-carboxamide
• 别名: 5-amino-4-chloro-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.969731
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.29986355
• LogD (pH = 7.4): 0.20688422
• Log P: 0.3081128
• 摩尔折射率: 96.8617 cm^3
• 极化性: 31.715496 Å^3
• 极化表面积: 138.26 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: -0.24
• LOG S: -2.73
• 极化表面积: 138.26 Å^2
• 可自由旋转的化学键: 5