4-{[5-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1-propyl-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 524722
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: n1c(nn(c1CCc1nc2n(c1)cccc2)CCC)CC1CCN(CC1)C
• Canonical SMILES: CCCn1nc(nc1CCc1nc2n(c1)cccc2)CC1CCN(CC1)C
• InChI: InChI=1S/C21H30N6/c1-3-11-27-21(8-7-18-16-26-12-5-4-6-20(26)22-18)23-19(24-27)15-17-9-13-25(2)14-10-17/h4-6,12,16-17H,3,7-11,13-15H2,1-2H3
• InChIKey: UNGOGTBFAUJOQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1-propyl-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[5-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1-propyl-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• 别名: 2-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1-propyl-1H-1,2,4-triazol-5-yl}ethyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1300058
• LogD (pH = 7.4): 1.3994685
• Log P: 2.9761436
• 摩尔折射率: 121.5521 cm^3
• 极化性: 41.386536 Å^3
• 极化表面积: 51.25 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: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.34
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 7