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

• ChemBase编号: 435810
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(nc(nn1CCc1[nH]cnc1)CCOC)Cn1c(=O)cccc1
• Canonical SMILES: COCCc1nn(c(n1)Cn1ccccc1=O)CCc1cnc[nH]1
• InChI: InChI=1S/C16H20N6O2/c1-24-9-6-14-19-15(11-21-7-3-2-4-16(21)23)22(20-14)8-5-13-10-17-12-18-13/h2-4,7,10,12H,5-6,8-9,11H2,1H3,(H,17,18)
• InChIKey: KGBQLAYSQFADEL-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)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-({2-[2-(3H-imidazol-4-yl)ethyl]-5-(2-methoxyethyl)-1,2,4-triazol-3-yl}methyl)pyridin-2-one
• 别名: 1-{[1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.433141
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.692711
• LogD (pH = 7.4): -0.16706996
• Log P: 0.010586201
• 摩尔折射率: 103.0466 cm^3
• 极化性: 33.413692 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: -0.77
• LOG S: -2.25
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 8