4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 387286
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: c1(c(n(nc1C)C)C)CN1CC(N(C(=O)CC1)Cc1ccc(F)cc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CCN(CC1C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H31FN4O/c1-15(2)21-14-26(13-20-16(3)24-25(5)17(20)4)11-10-22(28)27(21)12-18-6-8-19(23)9-7-18/h6-9,15,21H,10-14H2,1-5H3
• InChIKey: SKRNBXBCRGGRHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[(trimethylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(1,3,5-trimethyl-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): 0.41281107
• LogD (pH = 7.4): 2.187141
• Log P: 3.0285602
• 摩尔折射率: 121.9193 cm^3
• 极化性: 42.0843 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: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5