1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(thiophen-2-ylmethyl)piperazine

• ChemBase编号: 677022
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C17H24N4OS/c1-13(2)15-11-16(19(3)18-15)17(22)21-8-6-20(7-9-21)12-14-5-4-10-23-14/h4-5,10-11,13H,6-9,12H2,1-3H3
• InChIKey: YVSDDWJWTGYDMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(thiophen-2-ylmethyl)piperazine
• IUPAC传统名: 1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-4-(thiophen-2-ylmethyl)piperazine
• 别名: 1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(2-thienylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.228297
• LogD (pH = 7.4): 2.394801
• Log P: 2.4784658
• 摩尔折射率: 105.0562 cm^3
• 极化性: 35.440975 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.18
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4