1,3,7-trimethyl-2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole

• ChemBase编号: 534672
• 分子式: C17H15N5O
• 平均质量: 305.3339
• 单一同位素质量: 305.12766013
• SMILES: c1(c2n(c3c(c2C)cccc3C)C)nc(no1)c1nnccc1
• Canonical SMILES: Cc1cccc2c1n(C)c(c2C)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C17H15N5O/c1-10-6-4-7-12-11(2)15(22(3)14(10)12)17-19-16(21-23-17)13-8-5-9-18-20-13/h4-9H,1-3H3
• InChIKey: IMTHSXGGGPEIQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,7-trimethyl-2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-indole
• IUPAC传统名: 1,3,7-trimethyl-2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]indole
• 别名: 1,3,7-trimethyl-2-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4480705
• LogD (pH = 7.4): 3.4480722
• Log P: 3.4480722
• 摩尔折射率: 110.4643 cm^3
• 极化性: 34.741528 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.96
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 2