3-{5-[1-(furan-2-ylmethyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

• ChemBase编号: 754077
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(noc1C1CCN(Cc2occc2)CC1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H19N5O2/c1-12-4-5-15(20-19-12)16-18-17(24-21-16)13-6-8-22(9-7-13)11-14-3-2-10-23-14/h2-5,10,13H,6-9,11H2,1H3
• InChIKey: FLGCCRRPMGCPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(furan-2-ylmethyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• IUPAC传统名: 3-{5-[1-(furan-2-ylmethyl)piperidin-4-yl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• 别名: 3-{5-[1-(2-furylmethyl)-4-piperidinyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.73047155
• LogD (pH = 7.4): 1.0489584
• Log P: 1.7810558
• 摩尔折射率: 101.1816 cm^3
• 极化性: 33.954197 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: 1.88
• LOG S: -2.17
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4