4-[(3Z)-hex-3-en-1-yl]-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole

• ChemBase编号: 588214
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c1(n2c(nn1)cccc2)Cn1nnc(c1)CC/C=C\CC
• Canonical SMILES: CC/C=C\CCc1nnn(c1)Cc1nnc2n1cccc2
• InChI: InChI=1S/C15H18N6/c1-2-3-4-5-8-13-11-20(19-16-13)12-15-18-17-14-9-6-7-10-21(14)15/h3-4,6-7,9-11H,2,5,8,12H2,1H3/b4-3-
• InChIKey: ZASOWRMDKBTVRZ-ARJAWSKDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3Z)-hex-3-en-1-yl]-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-[(3Z)-hex-3-en-1-yl]-1-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,2,3-triazole
• 别名: 3-({4-[(3Z)-hex-3-en-1-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8916544
• LogD (pH = 7.4): 1.8919765
• Log P: 1.8919805
• 摩尔折射率: 96.0916 cm^3
• 极化性: 30.422426 Å^3
• 极化表面积: 60.9 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.93
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 6