4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole

• ChemBase编号: 508866
• 分子式: C17H14N6O3
• 平均质量: 350.33146
• 单一同位素质量: 350.11273834
• SMILES: c1(n2c(nn1)cccc2)Cn1nnc(c1)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nnn(c1)Cc1nnc2n1cccc2
• InChI: InChI=1S/C17H14N6O3/c1-24-13-6-11(7-14-17(13)26-10-25-14)12-8-22(21-18-12)9-16-20-19-15-4-2-3-5-23(15)16/h2-8H,9-10H2,1H3
• InChIKey: ZAOFIZKRANLRHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2,3-triazole
• 别名: 3-{[4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,3-triazol-1-yl]methyl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1420381
• LogD (pH = 7.4): 1.1423554
• Log P: 1.1423595
• 摩尔折射率: 104.3469 cm^3
• 极化性: 35.651226 Å^3
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.56
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 4