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

• ChemBase编号: 752474
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1c(onc1c1nnc(cc1)C)C1N(C2CCNCC2)CCC1
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)C1CCCN1C1CCNCC1
• InChI: InChI=1S/C16H22N6O/c1-11-4-5-13(20-19-11)15-18-16(23-21-15)14-3-2-10-22(14)12-6-8-17-9-7-12/h4-5,12,14,17H,2-3,6-10H2,1H3
• InChIKey: XOZFFRCFCQILDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.004531
• LogD (pH = 7.4): -2.1795173
• Log P: 0.6417895
• 摩尔折射率: 99.3235 cm^3
• 极化性: 33.88642 Å^3
• 极化表面积: 79.97 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: 1
• Log P: 1.01
• LOG S: -1.35
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 3