3-methyl-6-{5-[1-(4-methyl-1H-pyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 446604
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: n1c(C(n2ncc(c2)C)C)onc1c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)C(n1ncc(c1)C)C
• InChI: InChI=1S/C13H14N6O/c1-8-6-14-19(7-8)10(3)13-15-12(18-20-13)11-5-4-9(2)16-17-11/h4-7,10H,1-3H3
• InChIKey: BJOHJGDFIUXTBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[1-(4-methyl-1H-pyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{5-[1-(4-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-methyl-6-{5-[1-(4-methyl-1H-pyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6265717
• LogD (pH = 7.4): 1.6266851
• Log P: 1.6266866
• 摩尔折射率: 96.3892 cm^3
• 极化性: 27.509567 Å^3
• 极化表面积: 82.52 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: 0
• Log P: 1.59
• LOG S: -2.53
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 3