1-({1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl}methyl)azepan-2-one

• ChemBase编号: 503632
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(nc(nn1CCc1[nH]cnc1)CCOC)CN1C(=O)CCCCC1
• Canonical SMILES: COCCc1nc(n(n1)CCc1[nH]cnc1)CN1CCCCCC1=O
• InChI: InChI=1S/C17H26N6O2/c1-25-10-7-15-20-16(12-22-8-4-2-3-5-17(22)24)23(21-15)9-6-14-11-18-13-19-14/h11,13H,2-10,12H2,1H3,(H,18,19)
• InChIKey: HTEVWFLRPLRSFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl}methyl)azepan-2-one
• IUPAC传统名: 1-({2-[2-(3H-imidazol-4-yl)ethyl]-5-(2-methoxyethyl)-1,2,4-triazol-3-yl}methyl)azepan-2-one
• 别名: 1-{[1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}azepan-2-one

理论计算性质

JChem

• Acid pKa: 13.433143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6349988
• LogD (pH = 7.4): -0.10958026
• Log P: 0.06807349
• 摩尔折射率: 106.4612 cm^3
• 极化性: 35.74039 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.14
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 8