N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide

• ChemBase编号: 456251
• 分子式: C23H24N6O3
• 平均质量: 432.47506
• 单一同位素质量: 432.19098866
• SMILES: N1(c2nnc(OCC(=O)N(Cc3occc3)CC#C)cc2)CCN(c2ncccc2)CC1
• Canonical SMILES: C#CCN(C(=O)COc1ccc(nn1)N1CCN(CC1)c1ccccn1)Cc1ccco1
• InChI: InChI=1S/C23H24N6O3/c1-2-11-29(17-19-6-5-16-31-19)23(30)18-32-22-9-8-21(25-26-22)28-14-12-27(13-15-28)20-7-3-4-10-24-20/h1,3-10,16H,11-15,17-18H2
• InChIKey: FWPUFJHOBRKPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(prop-2-yn-1-yl)-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• 别名: N-(2-furylmethyl)-N-2-propyn-1-yl-2-({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.34698
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2936882
• LogD (pH = 7.4): 2.119367
• Log P: 2.1613116
• 摩尔折射率: 122.2723 cm^3
• 极化性: 44.49079 Å^3
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -5.08
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 9