5-ethyl-2-(1-{2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-imidazol-2-yl)pyridine

• ChemBase编号: 730848
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: n1c(n[nH]c1CCn1c(ncc1)c1ncc(cc1)CC)c1ccncc1
• Canonical SMILES: CCc1ccc(nc1)c1nccn1CCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C19H19N7/c1-2-14-3-4-16(22-13-14)19-21-10-12-26(19)11-7-17-23-18(25-24-17)15-5-8-20-9-6-15/h3-6,8-10,12-13H,2,7,11H2,1H3,(H,23,24,25)
• InChIKey: JDVKIJLKHFTWHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.021301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0429587
• LogD (pH = 7.4): 3.045491
• Log P: 3.0465443
• 摩尔折射率: 120.8791 cm^3
• 极化性: 38.548634 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.38
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6