5-(5-methylfuran-2-yl)-3-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1,2,4-triazine

• ChemBase编号: 464310
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: c1(N2C(c3nccs3)CCC2)nc(c2oc(cc2)C)cnn1
• Canonical SMILES: Cc1ccc(o1)c1cnnc(n1)N1CCCC1c1nccs1
• InChI: InChI=1S/C15H15N5OS/c1-10-4-5-13(21-10)11-9-17-19-15(18-11)20-7-2-3-12(20)14-16-6-8-22-14/h4-6,8-9,12H,2-3,7H2,1H3
• InChIKey: UCYOAXDIQVPLKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methylfuran-2-yl)-3-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(5-methylfuran-2-yl)-3-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]-1,2,4-triazine
• 别名: 5-(5-methyl-2-furyl)-3-[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2236955
• LogD (pH = 7.4): 2.2238631
• Log P: 2.223865
• 摩尔折射率: 85.6993 cm^3
• 极化性: 32.4111 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.24
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3