(3S)-N,N-dimethyl-1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]azepan-3-amine

• ChemBase编号: 435373
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(nn(c(c1)c1sccc1)C)C(=O)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1nn(c(c1)c1cccs1)C)C
• InChI: InChI=1S/C17H24N4OS/c1-19(2)13-7-4-5-9-21(12-13)17(22)14-11-15(20(3)18-14)16-8-6-10-23-16/h6,8,10-11,13H,4-5,7,9,12H2,1-3H3/t13-/m0/s1
• InChIKey: AXIUSRQWAPIJJB-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N,N-dimethyl-1-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]azepan-3-amine
• IUPAC传统名: (3S)-N,N-dimethyl-1-[1-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]azepan-3-amine
• 别名: (3S)-N,N-dimethyl-1-{[1-methyl-5-(2-thienyl)-1H-pyrazol-3-yl]carbonyl}azepan-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8422964
• LogD (pH = 7.4): 0.75160015
• Log P: 2.358101
• 摩尔折射率: 105.1961 cm^3
• 极化性: 36.872925 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: 0.7
• LOG S: -2.22
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3