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

• ChemBase编号: 559153
• 分子式: C15H15N5OS
• 平均质量: 313.3775
• 单一同位素质量: 313.09973113
• SMILES: n1c(noc1c1sc(cc1)C1NCCC1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C15H15N5OS/c1-9-4-5-11(19-18-9)14-17-15(21-20-14)13-7-6-12(22-13)10-3-2-8-16-10/h4-7,10,16H,2-3,8H2,1H3
• InChIKey: DIPJCQORWJFJFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[5-(pyrrolidin-2-yl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{5-[5-(pyrrolidin-2-yl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-methyl-6-{5-[5-(2-pyrrolidinyl)-2-thienyl]-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): -1.1413122
• LogD (pH = 7.4): -0.28274053
• Log P: 2.1918094
• 摩尔折射率: 106.2459 cm^3
• 极化性: 32.84389 Å^3
• 极化表面积: 76.73 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: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -1.96
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 3