1-(3-propyl-1H-pyrazole-5-carbonyl)-4-(thiophen-3-ylmethyl)piperazine

• ChemBase编号: 656114
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(C(=O)N2CCN(Cc3cscc3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C16H22N4OS/c1-2-3-14-10-15(18-17-14)16(21)20-7-5-19(6-8-20)11-13-4-9-22-12-13/h4,9-10,12H,2-3,5-8,11H2,1H3,(H,17,18)
• InChIKey: PDSHMBHIGGADAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.767002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0875136
• LogD (pH = 7.4): 2.0710945
• Log P: 2.1239326
• 摩尔折射率: 90.0826 cm^3
• 极化性: 33.68058 Å^3
• 极化表面积: 52.23 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: 0.99
• LOG S: -2.37
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5