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

• ChemBase编号: 786356
• 分子式: C11H13N5O
• 平均质量: 231.25382
• 单一同位素质量: 231.11201006
• SMILES: n1c(noc1[C@@H]1NCCC1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)[C@H]1CCCN1
• InChI: InChI=1S/C11H13N5O/c1-7-4-5-8(15-14-7)10-13-11(17-16-10)9-3-2-6-12-9/h4-5,9,12H,2-3,6H2,1H3/t9-/m1/s1
• InChIKey: AGZWBVKEYDKWMX-SECBINFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.15715
• LogD (pH = 7.4): -0.4212437
• Log P: 0.6076264
• 摩尔折射率: 73.8724 cm^3
• 极化性: 23.8923 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -0.23
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 2