2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 538084
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: n1(C(C(=O)N2CCN(c3ccc(cc3)F)CCC2)C)nc(cc1C)C
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)C(n1nc(cc1C)C)C
• InChI: InChI=1S/C19H25FN4O/c1-14-13-15(2)24(21-14)16(3)19(25)23-10-4-9-22(11-12-23)18-7-5-17(20)6-8-18/h5-8,13,16H,4,9-12H2,1-3H3
• InChIKey: VWEUSSOLZMEQPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3340058
• LogD (pH = 7.4): 2.359759
• Log P: 2.360096
• 摩尔折射率: 108.5271 cm^3
• 极化性: 36.27511 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.13
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3