1-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 500663
• 分子式: C21H20ClFN4O
• 平均质量: 398.8611032
• 单一同位素质量: 398.13096718
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C21H20ClFN4O/c22-19-4-2-1-3-18(19)21-15(13-26-11-9-20(28)24-10-12-26)14-27(25-21)17-7-5-16(23)6-8-17/h1-8,14H,9-13H2,(H,24,28)
• InChIKey: XDIPGPZQJVAKQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}-1,4-diazepan-5-one
• 别名: 1-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.649356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7580469
• LogD (pH = 7.4): 3.3916035
• Log P: 3.740488
• 摩尔折射率: 108.2817 cm^3
• 极化性: 42.929813 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.19
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4