N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide

• ChemBase编号: 346895
• 分子式: C26H31N7O2
• 平均质量: 473.57004
• 单一同位素质量: 473.25392327
• SMILES: N1(c2nnc(OCC(=O)NCCCN3c4c(CC3)cccc4)cc2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(COc1ccc(nn1)N1CCN(CC1)c1ccccn1)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C26H31N7O2/c34-25(28-13-5-14-31-15-11-21-6-1-2-7-22(21)31)20-35-26-10-9-24(29-30-26)33-18-16-32(17-19-33)23-8-3-4-12-27-23/h1-4,6-10,12H,5,11,13-20H2,(H,28,34)
• InChIKey: XVSAAQSIUZYGJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• IUPAC传统名: N-[3-(2,3-dihydroindol-1-yl)propyl]-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• 别名: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2-({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.885711
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.0091279
• LogD (pH = 7.4): 2.8917248
• Log P: 2.9344456
• 摩尔折射率: 139.4845 cm^3
• 极化性: 50.871403 Å^3
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.89
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 9