2-(3-{[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methyl}-1H-indol-1-yl)acetamide

• ChemBase编号: 617414
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(cc(c2c1cccc2)CN1CCN(c2nnc(cc2)C)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cc(c2c1cccc2)CN1CCN(CC1)c1ccc(nn1)C
• InChI: InChI=1S/C20H24N6O/c1-15-6-7-20(23-22-15)25-10-8-24(9-11-25)12-16-13-26(14-19(21)27)18-5-3-2-4-17(16)18/h2-7,13H,8-12,14H2,1H3,(H2,21,27)
• InChIKey: FDNATHGXWUTYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methyl}-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(3-{[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methyl}indol-1-yl)acetamide
• 别名: 2-(3-{[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methyl}-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.30249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3118474
• LogD (pH = 7.4): 0.46416458
• Log P: 1.1747464
• 摩尔折射率: 107.6507 cm^3
• 极化性: 41.140915 Å^3
• 极化表面积: 80.28 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: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.6
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5