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

• ChemBase编号: 750827
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(nc(on1)CCC1CCN(CC1)C)c1nnc(cc1)C
• Canonical SMILES: CN1CCC(CC1)CCc1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C15H21N5O/c1-11-3-5-13(18-17-11)15-16-14(21-19-15)6-4-12-7-9-20(2)10-8-12/h3,5,12H,4,6-10H2,1-2H3
• InChIKey: ZPFRDDNCZNQISK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[2-(1-methylpiperidin-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{5-[2-(1-methylpiperidin-4-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-methyl-6-{5-[2-(1-methyl-4-piperidinyl)ethyl]-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): -1.7578567
• LogD (pH = 7.4): -0.19008428
• Log P: 1.6113665
• 摩尔折射率: 93.3542 cm^3
• 极化性: 31.166765 Å^3
• 极化表面积: 67.94 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: 1.75
• LOG S: -1.78
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4