3-(1-methyl-1H-imidazol-2-yl)-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyridazine

• ChemBase编号: 708988
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c12c(c3c([nH]1)cccc3)CCN(c1nnc(c3n(ccn3)C)cc1)C2
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C19H18N6/c1-24-11-9-20-19(24)16-6-7-18(23-22-16)25-10-8-14-13-4-2-3-5-15(13)21-17(14)12-25/h2-7,9,11,21H,8,10,12H2,1H3
• InChIKey: LHIGCWVQXUSIQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazol-2-yl)-6-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyridazine
• IUPAC传统名: 3-(1-methylimidazol-2-yl)-6-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyridazine
• 别名: 2-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.43362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7753496
• LogD (pH = 7.4): 2.7772322
• Log P: 2.7772563
• 摩尔折射率: 109.9738 cm^3
• 极化性: 38.07076 Å^3
• 极化表面积: 62.63 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.44
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2