3-(5-methylthiophen-2-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 754451
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1[nH]nc(c1)c1ccc(s1)C)Cc1cnccn1
• InChI: InChI=1S/C16H17N5OS/c1-10(7-12-9-17-5-6-18-12)19-16(22)14-8-13(20-21-14)15-4-3-11(2)23-15/h3-6,8-10H,7H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: FSJDGUSARVOWPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylthiophen-2-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylthiophen-2-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]-2H-pyrazole-3-carboxamide
• 别名: N-[1-methyl-2-(2-pyrazinyl)ethyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.990856
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7518739
• LogD (pH = 7.4): 1.7412913
• Log P: 1.7520198
• 摩尔折射率: 89.2032 cm^3
• 极化性: 34.68068 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.01
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5