4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-1,2,3-triazole

• ChemBase编号: 325071
• 分子式: C19H18N8
• 平均质量: 358.39982
• 单一同位素质量: 358.16544262
• SMILES: c1(c2nnn(c2)CCCc2n3c(nn2)cccc3)nc(n2c1cccc2)C
• Canonical SMILES: Cc1nc(c2n1cccc2)c1nnn(c1)CCCc1nnc2n1cccc2
• InChI: InChI=1S/C19H18N8/c1-14-20-19(16-7-2-4-11-26(14)16)15-13-25(24-21-15)10-6-9-18-23-22-17-8-3-5-12-27(17)18/h2-5,7-8,11-13H,6,9-10H2,1H3
• InChIKey: ISWVDEAQZOUROR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,2,3-triazole
• 别名: 3-{3-[4-(3-methylimidazo[1,5-a]pyridin-1-yl)-1H-1,2,3-triazol-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.024357675
• LogD (pH = 7.4): 1.0553042
• Log P: 1.149546
• 摩尔折射率: 115.9186 cm^3
• 极化性: 39.658413 Å^3
• 极化表面积: 78.2 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: 5
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.31
• 极化表面积: 78.2 Å^2
• 可自由旋转的化学键: 5