3-(5-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl}-1,2,4-oxadiazol-3-yl)pyridazine

• ChemBase编号: 407746
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(noc1c1oc(cc1)CN1CCC(CC1)C)c1nnccc1
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C17H19N5O2/c1-12-6-9-22(10-7-12)11-13-4-5-15(23-13)17-19-16(21-24-17)14-3-2-8-18-20-14/h2-5,8,12H,6-7,9-11H2,1H3
• InChIKey: SVHZVHXQGHAPPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• IUPAC传统名: 3-(5-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-yl}-1,2,4-oxadiazol-3-yl)pyridazine
• 别名: 3-(5-{5-[(4-methyl-1-piperidinyl)methyl]-2-furyl}-1,2,4-oxadiazol-3-yl)pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.86399144
• LogD (pH = 7.4): 0.88785166
• Log P: 2.184493
• 摩尔折射率: 112.0229 cm^3
• 极化性: 34.804775 Å^3
• 极化表面积: 81.08 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: 1.92
• LOG S: -2.2
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4