5-ethyl-2-(4-phenyl-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazol-5-yl)pyridine

• ChemBase编号: 592135
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: n1(c(c(nc1)c1ccccc1)c1ncc(cc1)CC)Cc1n2c(nn1)CCC2
• Canonical SMILES: CCc1ccc(nc1)c1n(cnc1c1ccccc1)Cc1nnc2n1CCC2
• InChI: InChI=1S/C22H22N6/c1-2-16-10-11-18(23-13-16)22-21(17-7-4-3-5-8-17)24-15-27(22)14-20-26-25-19-9-6-12-28(19)20/h3-5,7-8,10-11,13,15H,2,6,9,12,14H2,1H3
• InChIKey: PFNNCSKLKXTALT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-(4-phenyl-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazol-5-yl)pyridine
• IUPAC传统名: 5-ethyl-2-(5-phenyl-3-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazol-4-yl)pyridine
• 别名: 3-{[5-(5-ethylpyridin-2-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0165653
• LogD (pH = 7.4): 3.096257
• Log P: 3.0973837
• 摩尔折射率: 110.144 cm^3
• 极化性: 43.732258 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.69
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5