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

• ChemBase编号: 649257
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccsc1
• InChI: InChI=1S/C18H19N5OS/c1-13-3-2-5-19-17(13)22-6-8-23(9-7-22)18(24)16-11-15(20-21-16)14-4-10-25-12-14/h2-5,10-12H,6-9H2,1H3,(H,20,21)
• InChIKey: QZFOYKLWTNSYBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.241332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7781487
• LogD (pH = 7.4): 2.816232
• Log P: 2.9373872
• 摩尔折射率: 100.1111 cm^3
• 极化性: 37.824173 Å^3
• 极化表面积: 65.12 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: 0.66
• LOG S: -2.34
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3