3-(1H-pyrazol-1-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}benzamide

• ChemBase编号: 342564
• 分子式: C19H17N7O
• 平均质量: 359.38458
• 单一同位素质量: 359.1494582
• SMILES: n1c(n[nH]c1CCNC(=O)c1cc(n2nccc2)ccc1)c1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C19H17N7O/c27-19(14-4-1-6-16(12-14)26-11-3-9-22-26)21-10-7-17-23-18(25-24-17)15-5-2-8-20-13-15/h1-6,8-9,11-13H,7,10H2,(H,21,27)(H,23,24,25)
• InChIKey: VVHRTXVRHQQTMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.985347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8414644
• LogD (pH = 7.4): 1.7524757
• Log P: 1.8497112
• 摩尔折射率: 113.1495 cm^3
• 极化性: 38.819675 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.2
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6