N-cyclohexyl-N-methyl-3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 418250
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1c(noc1c1c(N(C2CCCCC2)C)nccc1)c1nnccc1
• Canonical SMILES: CN(c1ncccc1c1onc(n1)c1cccnn1)C1CCCCC1
• InChI: InChI=1S/C18H20N6O/c1-24(13-7-3-2-4-8-13)17-14(9-5-11-19-17)18-21-16(23-25-18)15-10-6-12-20-22-15/h5-6,9-13H,2-4,7-8H2,1H3
• InChIKey: DJPWNBPNVUJSLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-methyl-3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-cyclohexyl-N-methyl-3-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• 别名: N-cyclohexyl-N-methyl-3-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3736072
• LogD (pH = 7.4): 3.5075376
• Log P: 3.509559
• 摩尔折射率: 118.1206 cm^3
• 极化性: 36.638454 Å^3
• 极化表面积: 80.83 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: 0
• Log P: 3.58
• LOG S: -4.71
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 4