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

• ChemBase编号: 727101
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCn1ncnc1)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)CCn1cncn1)C
• InChI: InChI=1S/C19H26FN5O/c1-15(2)18-12-23(9-10-24-14-21-13-22-24)8-7-19(26)25(18)11-16-3-5-17(20)6-4-16/h3-6,13-15,18H,7-12H2,1-2H3
• InChIKey: DLRNYLRPZMXVOH-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)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[2-(1,2,4-triazol-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[2-(1H-1,2,4-triazol-1-yl)ethyl]-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): -0.37597075
• LogD (pH = 7.4): 1.3879225
• Log P: 2.0883567
• 摩尔折射率: 110.8286 cm^3
• 极化性: 37.702343 Å^3
• 极化表面积: 54.26 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: 1.97
• LOG S: -3.5
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6