2-{5-[1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 352406
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: n1c(onc1c1ncccc1)C1N(Cc2ncsc2)CCC1
• Canonical SMILES: C1CN(C(C1)c1onc(n1)c1ccccn1)Cc1cscn1
• InChI: InChI=1S/C15H15N5OS/c1-2-6-16-12(4-1)14-18-15(21-19-14)13-5-3-7-20(13)8-11-9-22-10-17-11/h1-2,4,6,9-10,13H,3,5,7-8H2
• InChIKey: ZISPDQYTCAAJPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 2-{5-[1-(1,3-thiazol-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 2-{5-[1-(1,3-thiazol-4-ylmethyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8857054
• LogD (pH = 7.4): 2.37791
• Log P: 2.3897378
• 摩尔折射率: 94.0111 cm^3
• 极化性: 32.218903 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.03
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4