1-(furan-2-ylmethyl)-4-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 409421
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCN(Cc2occc2)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C18H20N4O2S/c1-13-4-5-17(25-13)15-11-16(20-19-15)18(23)22-8-6-21(7-9-22)12-14-3-2-10-24-14/h2-5,10-11H,6-9,12H2,1H3,(H,19,20)
• InChIKey: DVKGGEXAMZJSAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]piperazine
• 别名: 1-(2-furylmethyl)-4-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}piperazine

理论计算性质

JChem

• Acid pKa: 8.963701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8005569
• LogD (pH = 7.4): 2.5450504
• Log P: 2.5833473
• 摩尔折射率: 98.2587 cm^3
• 极化性: 37.81926 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.77
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4