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

• ChemBase编号: 650283
• 分子式: C16H16N4OS
• 平均质量: 312.38944
• 单一同位素质量: 312.10448215
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1Cc2n(ccc2)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCn2c(C1)ccc2
• InChI: InChI=1S/C16H16N4OS/c1-11-4-5-15(22-11)13-9-14(18-17-13)16(21)20-8-7-19-6-2-3-12(19)10-20/h2-6,9H,7-8,10H2,1H3,(H,17,18)
• InChIKey: NPJHMFWQAWJWIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9574585
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.727865
• LogD (pH = 7.4): 2.7164433
• Log P: 2.7280173
• 摩尔折射率: 87.3817 cm^3
• 极化性: 33.445763 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.27
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2