5-[1-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)pyrrolidin-2-yl]-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 672666
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2c(OCCn3cncc3)cccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1ccccc1OCCn1cncc1
• InChI: InChI=1S/C19H24N6O/c1-15-21-19(23-22-15)17-6-4-9-25(17)13-16-5-2-3-7-18(16)26-12-11-24-10-8-20-14-24/h2-3,5,7-8,10,14,17H,4,6,9,11-13H2,1H3,(H,21,22,23)
• InChIKey: ATXSNSFBFGPPOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)pyrrolidin-2-yl]-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-[1-({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)pyrrolidin-2-yl]-5-methyl-2H-1,2,4-triazole
• 别名: 5-(1-{2-[2-(1H-imidazol-1-yl)ethoxy]benzyl}pyrrolidin-2-yl)-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.374033
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54936224
• LogD (pH = 7.4): 2.0106652
• Log P: 1.987727
• 摩尔折射率: 101.7162 cm^3
• 极化性: 38.2993 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.32
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 7