2-methyl-1-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-indole

• ChemBase编号: 377730
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: c1(nc(on1)CCn1c(cc2c1cccc2)C)c1nnccc1
• Canonical SMILES: Cc1cc2c(n1CCc1onc(n1)c1cccnn1)cccc2
• InChI: InChI=1S/C17H15N5O/c1-12-11-13-5-2-3-7-15(13)22(12)10-8-16-19-17(21-23-16)14-6-4-9-18-20-14/h2-7,9,11H,8,10H2,1H3
• InChIKey: SCCUZBPWUHDNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-indole
• IUPAC传统名: 2-methyl-1-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}indole
• 别名: 2-methyl-1-{2-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7610185
• LogD (pH = 7.4): 2.7610202
• Log P: 2.7610202
• 摩尔折射率: 99.1915 cm^3
• 极化性: 34.03563 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.13
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4