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

• ChemBase编号: 609071
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1c(n[nH]c1CCNC(=O)CN1CCCCCC1)c1cnccc1
• Canonical SMILES: O=C(CN1CCCCCC1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H24N6O/c24-16(13-23-10-3-1-2-4-11-23)19-9-7-15-20-17(22-21-15)14-6-5-8-18-12-14/h5-6,8,12H,1-4,7,9-11,13H2,(H,19,24)(H,20,21,22)
• InChIKey: VBCWKZUTORAFBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7958555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4667525
• LogD (pH = 7.4): 0.2364465
• Log P: 0.5000039
• 摩尔折射率: 104.2893 cm^3
• 极化性: 36.055607 Å^3
• 极化表面积: 86.8 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: 1.38
• LOG S: -2.78
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6