2-{4-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}pyrazine

• ChemBase编号: 705805
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCN(c2nccnc2)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C17H18N6OS/c1-12-2-3-15(25-12)13-10-14(21-20-13)17(24)23-8-6-22(7-9-23)16-11-18-4-5-19-16/h2-5,10-11H,6-9H2,1H3,(H,20,21)
• InChIKey: NEYRIUSUOKAJTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.962919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8486022
• LogD (pH = 7.4): 1.8374276
• Log P: 1.8488604
• 摩尔折射率: 97.7534 cm^3
• 极化性: 36.94471 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3