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

• ChemBase编号: 770841
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: n1c(c2cc(no2)CC(C)C)onc1c1nnc(cc1)C
• Canonical SMILES: CC(Cc1noc(c1)c1onc(n1)c1ccc(nn1)C)C
• InChI: InChI=1S/C14H15N5O2/c1-8(2)6-10-7-12(20-18-10)14-15-13(19-21-14)11-5-4-9(3)16-17-11/h4-5,7-8H,6H2,1-3H3
• InChIKey: YVGSPQNLSUQECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[3-(2-methylpropyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{5-[3-(2-methylpropyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-[5-(3-isobutyl-5-isoxazolyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.335458
• LogD (pH = 7.4): 2.3354752
• Log P: 2.3354754
• 摩尔折射率: 98.8002 cm^3
• 极化性: 29.315369 Å^3
• 极化表面积: 90.73 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: 7
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.07
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 4