1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}ethan-1-one

• ChemBase编号: 621996
• 分子式: C21H26FN5O2
• 平均质量: 399.4618432
• 单一同位素质量: 399.20705332
• SMILES: n1c(N2CCCC2)ccc(n1)OCC(=O)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)COc1ccc(nn1)N1CCCC1
• InChI: InChI=1S/C21H26FN5O2/c22-17-4-6-18(7-5-17)25-12-3-13-27(15-14-25)21(28)16-29-20-9-8-19(23-24-20)26-10-1-2-11-26/h4-9H,1-3,10-16H2
• InChIKey: IFBPFGQPJNSOFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}ethan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-{[6-(pyrrolidin-1-yl)pyridazin-3-yl]oxy}ethanone
• 别名: 1-(4-fluorophenyl)-4-({[6-(1-pyrrolidinyl)-3-pyridazinyl]oxy}acetyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 16.512762
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.355836
• LogD (pH = 7.4): 2.379868
• Log P: 2.3801827
• 摩尔折射率: 112.1548 cm^3
• 极化性: 40.809113 Å^3
• 极化表面积: 61.8 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: 0
• Log P: 2.65
• LOG S: -4.96
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5