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

• ChemBase编号: 865049
• 分子式: C12H11ClN6O
• 平均质量: 290.70834
• 单一同位素质量: 290.06828668
• SMILES: n1c(C(n2ncc(c2)Cl)C)onc1c1nnc(cc1)C
• Canonical SMILES: Clc1cnn(c1)C(c1onc(n1)c1ccc(nn1)C)C
• InChI: InChI=1S/C12H11ClN6O/c1-7-3-4-10(17-16-7)11-15-12(20-18-11)8(2)19-6-9(13)5-14-19/h3-6,8H,1-2H3
• InChIKey: GQJZUKDSYHQPCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-chloro-1H-pyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• IUPAC传统名: 3-{5-[1-(4-chloropyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• 别名: 3-{5-[1-(4-chloro-1H-pyrazol-1-yl)ethyl]-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): 1.6910386
• LogD (pH = 7.4): 1.6910675
• Log P: 1.6910678
• 摩尔折射率: 96.1528 cm^3
• 极化性: 27.70343 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: 2.08
• LOG S: -3.1
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 3