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

• ChemBase编号: 477146
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)Cc1nc(no1)c1nnccc1
• Canonical SMILES: Cc1[nH]c2c(c1Cc1onc(n1)c1cccnn1)c(C)ccc2C
• InChI: InChI=1S/C18H17N5O/c1-10-6-7-11(2)17-16(10)13(12(3)20-17)9-15-21-18(23-24-15)14-5-4-8-19-22-14/h4-8,20H,9H2,1-3H3
• InChIKey: LZXPWWYZWZLIEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.755922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4561586
• LogD (pH = 7.4): 3.4561605
• Log P: 3.4561605
• 摩尔折射率: 104.9008 cm^3
• 极化性: 35.801163 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.36
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3