3-(5-{[(cyclopropylmethyl)sulfanyl]methyl}-1,2,4-oxadiazol-3-yl)-6-methylpyridazine

• ChemBase编号: 745070
• 分子式: C12H14N4OS
• 平均质量: 262.33076
• 单一同位素质量: 262.08883209
• SMILES: c1(nc(on1)CSCC1CC1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CSCC1CC1
• InChI: InChI=1S/C12H14N4OS/c1-8-2-5-10(15-14-8)12-13-11(17-16-12)7-18-6-9-3-4-9/h2,5,9H,3-4,6-7H2,1H3
• InChIKey: IJHIXUHLWNWTBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(cyclopropylmethyl)sulfanyl]methyl}-1,2,4-oxadiazol-3-yl)-6-methylpyridazine
• IUPAC传统名: 3-(5-{[(cyclopropylmethyl)sulfanyl]methyl}-1,2,4-oxadiazol-3-yl)-6-methylpyridazine
• 别名: 3-(5-{[(cyclopropylmethyl)thio]methyl}-1,2,4-oxadiazol-3-yl)-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7658709
• LogD (pH = 7.4): 1.7658881
• Log P: 1.7658883
• 摩尔折射率: 82.9232 cm^3
• 极化性: 27.26808 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.03
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 5