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

• ChemBase编号: 433869
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: N1(C(CN(C(=O)CCc2cn(nc2)C)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)CCc1cnn(c1)C)C
• InChI: InChI=1S/C22H31FN4O/c1-17(2)21-16-27(22(28)10-7-19-13-24-25(3)14-19)12-4-11-26(21)15-18-5-8-20(23)9-6-18/h5-6,8-9,13-14,17,21H,4,7,10-12,15-16H2,1-3H3
• InChIKey: OKWPDUWQOXASMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepane

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.65
• 极化表面积: 41.37 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.52415466
• LogD (pH = 7.4): 2.297803
• Log P: 3.202157
• 摩尔折射率: 121.6445 cm^3
• 极化性: 42.243843 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6