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

• ChemBase编号: 721993
• 分子式: C22H22ClFN4O
• 平均质量: 412.8876832
• 单一同位素质量: 412.14661724
• SMILES: n1(ncc(c1)CN1CCC(=O)N(Cc2c(Cl)cccc2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCC(=O)N(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C22H22ClFN4O/c23-21-4-2-1-3-18(21)16-27-12-11-26(10-9-22(27)29)14-17-13-25-28(15-17)20-7-5-19(24)6-8-20/h1-8,13,15H,9-12,14,16H2
• InChIKey: KFLBZKNVDQUPLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5492847
• LogD (pH = 7.4): 3.230535
• Log P: 3.6555614
• 摩尔折射率: 113.0268 cm^3
• 极化性: 43.411892 Å^3
• 极化表面积: 41.37 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: 4.57
• LOG S: -1.74
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5