1-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-N,N-dimethylazepan-4-amine

• ChemBase编号: 745602
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N1CCC(N(C)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)N1CCCC(CC1)N(C)C)C
• InChI: InChI=1S/C20H27FN4O/c1-14-19(15(2)25(22-14)18-9-7-16(21)8-10-18)20(26)24-12-5-6-17(11-13-24)23(3)4/h7-10,17H,5-6,11-13H2,1-4H3
• InChIKey: JJBOTEUHXBABSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-N,N-dimethylazepan-4-amine
• IUPAC传统名: 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-N,N-dimethylazepan-4-amine
• 别名: 1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbonyl}-N,N-dimethyl-4-azepanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0621071
• LogD (pH = 7.4): 0.009984961
• Log P: 2.3748589
• 摩尔折射率: 103.3448 cm^3
• 极化性: 38.948696 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.8
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3