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

• ChemBase编号: 795423
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCN(Cc2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)C(Cn1nc(nc1C)C)C
• InChI: InChI=1S/C20H28FN5O/c1-15(13-26-17(3)22-16(2)23-26)20(27)25-10-4-9-24(11-12-25)14-18-5-7-19(21)8-6-18/h5-8,15H,4,9-14H2,1-3H3
• InChIKey: URRMXNGAZZOGSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-1-{4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}-2-methylpropan-1-one
• 别名: 1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-4-(4-fluorobenzyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29445127
• LogD (pH = 7.4): 1.8428489
• Log P: 2.0972505
• 摩尔折射率: 115.9192 cm^3
• 极化性: 39.461605 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: 1.62
• LOG S: -3.31
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5