2-(4-methyl-1,4-diazepan-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 594074
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1(ncnc1)c1c(CNC(=O)CN2CCN(CCC2)C)cccc1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C17H24N6O/c1-21-7-4-8-22(10-9-21)12-17(24)19-11-15-5-2-3-6-16(15)23-14-18-13-20-23/h2-3,5-6,13-14H,4,7-12H2,1H3,(H,19,24)
• InChIKey: CKLXOEVEBURRPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.248524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8931801
• LogD (pH = 7.4): -1.1527704
• Log P: 0.11573753
• 摩尔折射率: 95.8555 cm^3
• 极化性: 36.62498 Å^3
• 极化表面积: 66.29 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: 0.56
• LOG S: -2.07
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5