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

• ChemBase编号: 391136
• 分子式: C19H24FN5O3
• 平均质量: 389.4239632
• 单一同位素质量: 389.18631787
• SMILES: N1(C(CN(C(=O)Cc2[nH]c(=O)[nH]n2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)Cc1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C19H24FN5O3/c1-12(2)15-11-24(18(27)9-16-21-19(28)23-22-16)8-7-17(26)25(15)10-13-3-5-14(20)6-4-13/h3-6,12,15H,7-11H2,1-2H3,(H2,21,22,23,28)
• InChIKey: HCUARZWOMGGAOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.467212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3274724
• LogD (pH = 7.4): 1.2949989
• Log P: 1.3279054
• 摩尔折射率: 99.7993 cm^3
• 极化性: 38.07123 Å^3
• 极化表面积: 94.11 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: 2
• Log P: 0.53
• LOG S: -2.49
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 5