N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 424265
• 分子式: C16H18N8O
• 平均质量: 338.36712
• 单一同位素质量: 338.16035724
• SMILES: c12C(C(=O)NCCc3nc(n[nH]3)c3cnccc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C16H18N8O/c25-16(14-13-11(3-6-18-14)20-9-21-13)19-7-4-12-22-15(24-23-12)10-2-1-5-17-8-10/h1-2,5,8-9,14,18H,3-4,6-7H2,(H,19,25)(H,20,21)(H,22,23,24)
• InChIKey: KYALMWJZYZCRJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.014628
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.8977529
• LogD (pH = 7.4): -0.78188515
• Log P: -0.84474313
• 摩尔折射率: 102.4898 cm^3
• 极化性: 35.036522 Å^3
• 极化表面积: 124.27 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: 6
• 质子供体: 4
• Log P: -1.73
• LOG S: -1.5
• 极化表面积: 124.27 Å^2
• 可自由旋转的化学键: 5