N-[2-(1H-indol-1-yl)ethyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase编号: 475612
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c1(c2nnc(NCCn3ccc4c3cccc4)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C18H18N6/c1-23-12-9-20-18(23)15-6-7-17(22-21-15)19-10-13-24-11-8-14-4-2-3-5-16(14)24/h2-9,11-12H,10,13H2,1H3,(H,19,22)
• InChIKey: GYRHAGUZXVJAQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: N-[2-(1H-indol-1-yl)ethyl]-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.803286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4808316
• LogD (pH = 7.4): 2.482997
• Log P: 2.4830246
• 摩尔折射率: 106.925 cm^3
• 极化性: 36.964294 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.73
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 5