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

• ChemBase编号: 632069
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: n1c(c2nnn(c2)CCC2NCCCC2)onc1c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C16H20N8O/c1-11-5-6-13(20-19-11)15-18-16(25-22-15)14-10-24(23-21-14)9-7-12-4-2-3-8-17-12/h5-6,10,12,17H,2-4,7-9H2,1H3
• InChIKey: MSSSMPFKBVYOLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1898773
• LogD (pH = 7.4): -1.6936704
• Log P: 1.1672442
• 摩尔折射率: 125.4031 cm^3
• 极化性: 35.578983 Å^3
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.46
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 5