3-[5-(1-cyclopentanecarbonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

• ChemBase编号: 535549
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(noc1C1CCN(C(=O)C2CCCC2)CC1)c1nnc(cc1)C
• Canonical SMILES: O=C(C1CCCC1)N1CCC(CC1)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C18H23N5O2/c1-12-6-7-15(21-20-12)16-19-17(25-22-16)13-8-10-23(11-9-13)18(24)14-4-2-3-5-14/h6-7,13-14H,2-5,8-11H2,1H3
• InChIKey: BIPZSQHBNQQZSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1-cyclopentanecarbonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• IUPAC传统名: 3-[5-(1-cyclopentanecarbonylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• 别名: 3-{5-[1-(cyclopentylcarbonyl)-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): 1.8683531
• LogD (pH = 7.4): 1.868371
• Log P: 1.8683712
• 摩尔折射率: 105.0505 cm^3
• 极化性: 35.744167 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.56
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3