1-(4-{4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 769161
• 分子式: C20H21FN6O
• 平均质量: 380.4187432
• 单一同位素质量: 380.17608754
• SMILES: n1(ncc(c1)c1nc(N2CCN(C(=O)C)CCC2)ncc1)c1c(F)cccc1
• Canonical SMILES: CC(=O)N1CCCN(CC1)c1nccc(n1)c1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C20H21FN6O/c1-15(28)25-9-4-10-26(12-11-25)20-22-8-7-18(24-20)16-13-23-27(14-16)19-6-3-2-5-17(19)21/h2-3,5-8,13-14H,4,9-12H2,1H3
• InChIKey: LQVYEDLSENQFGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{4-[1-(2-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl}-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-{4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2306817
• LogD (pH = 7.4): 2.2321167
• Log P: 2.232135
• 摩尔折射率: 105.6259 cm^3
• 极化性: 40.739586 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.29
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3