7-methyl-3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-1H-indole

• ChemBase编号: 577169
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(c[nH]c2c1cccc2C)c1nnc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(nn1)c1c[nH]c2c1cccc2C
• InChI: InChI=1S/C18H21N5/c1-13-4-3-5-14-15(12-19-18(13)14)16-6-7-17(21-20-16)23-10-8-22(2)9-11-23/h3-7,12,19H,8-11H2,1-2H3
• InChIKey: NCYLQKWPGXUUDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-1H-indole
• IUPAC传统名: 7-methyl-3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-1H-indole
• 别名: 7-methyl-3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-1H-indole

理论计算性质

JChem

• Acid pKa: 15.021769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1179276
• LogD (pH = 7.4): 2.6911628
• Log P: 2.9706836
• 摩尔折射率: 95.4485 cm^3
• 极化性: 37.704826 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.19
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 2