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

• ChemBase编号: 696247
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: N1(C(CN(C(=O)CCn2ncnc2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)CCn1cncn1)C
• InChI: InChI=1S/C20H26FN5O2/c1-15(2)18-12-24(19(27)8-10-25-14-22-13-23-25)9-7-20(28)26(18)11-16-3-5-17(21)6-4-16/h3-6,13-15,18H,7-12H2,1-2H3
• InChIKey: INZYJXCLASBVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[3-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4248745
• LogD (pH = 7.4): 1.4251146
• Log P: 1.4251177
• 摩尔折射率: 115.2091 cm^3
• 极化性: 39.34439 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.2
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6