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

• ChemBase编号: 578991
• 分子式: C19H24FN5O2
• 平均质量: 373.4245632
• 单一同位素质量: 373.19140325
• SMILES: N1(C(CN(C(=O)Cn2ncnc2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)Cn1cncn1)C
• InChI: InChI=1S/C19H24FN5O2/c1-14(2)17-10-23(19(27)11-24-13-21-12-22-24)8-7-18(26)25(17)9-15-3-5-16(20)6-4-15/h3-6,12-14,17H,7-11H2,1-2H3
• InChIKey: QJDXCCQWHBYIRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(1H-1,2,4-triazol-1-ylacetyl)-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): 1.1879002
• LogD (pH = 7.4): 1.1881024
• Log P: 1.188105
• 摩尔折射率: 110.5097 cm^3
• 极化性: 37.51274 Å^3
• 极化表面积: 71.33 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: 1.21
• LOG S: -2.96
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5