N-[(1-ethylpiperidin-3-yl)methyl]-1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 541626
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)NCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)c1cc(nn1C)c1cccs1
• InChI: InChI=1S/C17H24N4OS/c1-3-21-8-4-6-13(12-21)11-18-17(22)15-10-14(19-20(15)2)16-7-5-9-23-16/h5,7,9-10,13H,3-4,6,8,11-12H2,1-2H3,(H,18,22)
• InChIKey: ICMKRBHNFBDOOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-1-methyl-3-(thiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-5-(thiophen-2-yl)pyrazole-3-carboxamide
• 别名: N-[(1-ethylpiperidin-3-yl)methyl]-1-methyl-3-(2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.628254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1928215
• LogD (pH = 7.4): 0.3036726
• Log P: 2.0914187
• 摩尔折射率: 105.387 cm^3
• 极化性: 36.88282 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.08
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5