3-methyl-6-{5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 696081
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(noc1C1CCN(CC1)C1CCOCC1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C17H23N5O2/c1-12-2-3-15(20-19-12)16-18-17(24-21-16)13-4-8-22(9-5-13)14-6-10-23-11-7-14/h2-3,13-14H,4-11H2,1H3
• InChIKey: VTQYPRXEBNUMIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{5-[1-(oxan-4-yl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-methyl-6-{5-[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4402373
• LogD (pH = 7.4): -0.8566735
• Log P: 0.91384864
• 摩尔折射率: 102.6536 cm^3
• 极化性: 34.827015 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.28
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 3