2-{5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(naphthalen-1-yl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 532367
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(nc(n1)CC(=O)N)CN1CCN(CCC1)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CN1CCCN(CC1)Cc1nc(nn1c1cccc2c1cccc2)CC(=O)N
• InChI: InChI=1S/C21H26N6O/c1-25-10-5-11-26(13-12-25)15-21-23-20(14-19(22)28)24-27(21)18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9H,5,10-15H2,1H3,(H2,22,28)
• InChIKey: SKWFLAKDJGBQHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(naphthalen-1-yl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(naphthalen-1-yl)-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1-naphthyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 16.03922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2706736
• LogD (pH = 7.4): 0.45544368
• Log P: 1.8769116
• 摩尔折射率: 111.6199 cm^3
• 极化性: 44.15948 Å^3
• 极化表面积: 80.28 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: 1
• Log P: 2.03
• LOG S: -3.69
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5