1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase编号: 464178
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: N1(C(CN(C(=O)Cn2ncnc2)CCC1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)Cn1cncn1)C
• InChI: InChI=1S/C19H26FN5O/c1-15(2)18-11-24(19(26)12-25-14-21-13-22-25)9-3-8-23(18)10-16-4-6-17(20)7-5-16/h4-7,13-15,18H,3,8-12H2,1-2H3
• InChIKey: ZUNCNTRMMGXSSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-1-yl}-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-1-yl}-2-(1,2,4-triazol-1-yl)ethanone
• 别名: 1-(4-fluorobenzyl)-2-isopropyl-4-(1H-1,2,4-triazol-1-ylacetyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7026169
• LogD (pH = 7.4): 1.0715138
• Log P: 1.9113036
• 摩尔折射率: 110.9946 cm^3
• 极化性: 37.78013 Å^3
• 极化表面积: 54.26 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: 1.98
• LOG S: -3.51
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5