1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-4-(thiophene-2-carbonyl)piperazine

• ChemBase编号: 432081
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(c1cccs1)N1CCN(CC1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H19N5O2S/c1-21-6-2-4-15(21)13-12-14(20-19-13)17(24)22-7-9-23(10-8-22)18(25)16-5-3-11-26-16/h2-6,11-12H,7-10H2,1H3,(H,19,20)
• InChIKey: FYWAJNLSRJPICF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-4-(thiophene-2-carbonyl)piperazine
• IUPAC传统名: 1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-4-(thiophene-2-carbonyl)piperazine
• 别名: 1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-4-(2-thienylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.345863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5930591
• LogD (pH = 7.4): 1.5883584
• Log P: 1.5931301
• 摩尔折射率: 100.6736 cm^3
• 极化性: 38.141945 Å^3
• 极化表面积: 74.23 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: 1
• Log P: -0.29
• LOG S: -2.96
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3