6-[({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 428443
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: n12c(nnc1cccc2)CNCC1(O)CNCCOC1
• Canonical SMILES: OC1(CNCc2nnc3n2cccc3)CNCCOC1
• InChI: InChI=1S/C13H19N5O2/c19-13(8-14-4-6-20-10-13)9-15-7-12-17-16-11-3-1-2-5-18(11)12/h1-3,5,14-15,19H,4,6-10H2
• InChIKey: NQCRVXJCGJAMEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[({[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}amino)methyl]-1,4-oxazepan-6-ol
• 别名: 6-{[([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.300825
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.615504
• LogD (pH = 7.4): -3.680574
• Log P: -1.858857
• 摩尔折射率: 76.3786 cm^3
• 极化性: 28.952137 Å^3
• 极化表面积: 83.71 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: 6
• 质子供体: 3
• Log P: -0.57
• LOG S: 0.56
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 4