2-{[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl}pyridine

• ChemBase编号: 744436
• 分子式: C12H13N3OS
• 平均质量: 247.31612
• 单一同位素质量: 247.07793305
• SMILES: n1c(onc1C1CC1)C(Sc1ncccc1)C
• Canonical SMILES: CC(c1onc(n1)C1CC1)Sc1ccccn1
• InChI: InChI=1S/C12H13N3OS/c1-8(17-10-4-2-3-7-13-10)12-14-11(15-16-12)9-5-6-9/h2-4,7-9H,5-6H2,1H3
• InChIKey: ZJHHVIBKMGDVPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl}pyridine
• IUPAC传统名: 2-{[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanyl}pyridine
• 别名: 2-{[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]thio}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.140892
• LogD (pH = 7.4): 3.143528
• Log P: 3.1435618
• 摩尔折射率: 68.1943 cm^3
• 极化性: 25.604195 Å^3
• 极化表面积: 51.81 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -2.48
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 4