N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide

• ChemBase编号: 464888
• 分子式: C25H26FN7O2
• 平均质量: 475.5180432
• 单一同位素质量: 475.21320133
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(C(=O)COc1nnc(N2CCN(c3ncccc3)CC2)cc1)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)COc1ccc(nn1)N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C25H26FN7O2/c1-31(16-20-15-18-14-19(26)5-6-21(18)28-20)25(34)17-35-24-8-7-23(29-30-24)33-12-10-32(11-13-33)22-4-2-3-9-27-22/h2-9,14-15,28H,10-13,16-17H2,1H3
• InChIKey: FSBFQRQDSUFAEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-({6-[4-(pyridin-2-yl)piperazin-1-yl]pyridazin-3-yl}oxy)acetamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-({6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridazinyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.655647
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1668236
• LogD (pH = 7.4): 2.9925022
• Log P: 3.034447
• 摩尔折射率: 133.4816 cm^3
• 极化性: 49.86992 Å^3
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -7.17
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 7