N-{4-[1-(cyclohex-1-en-1-ylmethyl)-1H-1,2,3-triazol-4-yl]phenyl}acetamide

• ChemBase编号: 788639
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1nc(cn1CC1=CCCCC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)CC1=CCCCC1
• InChI: InChI=1S/C17H20N4O/c1-13(22)18-16-9-7-15(8-10-16)17-12-21(20-19-17)11-14-5-3-2-4-6-14/h5,7-10,12H,2-4,6,11H2,1H3,(H,18,22)
• InChIKey: ZTIRCTVLQHYQNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[1-(cyclohex-1-en-1-ylmethyl)-1H-1,2,3-triazol-4-yl]phenyl}acetamide
• IUPAC传统名: N-{4-[1-(cyclohex-1-en-1-ylmethyl)-1,2,3-triazol-4-yl]phenyl}acetamide
• 别名: N-{4-[1-(cyclohex-1-en-1-ylmethyl)-1H-1,2,3-triazol-4-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.910703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0776727
• LogD (pH = 7.4): 3.0776734
• Log P: 3.0776737
• 摩尔折射率: 99.4636 cm^3
• 极化性: 34.02254 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.93
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4