N-methyl-N-(pyrazin-2-ylmethyl)-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 686470
• 分子式: C14H13N5OS
• 平均质量: 299.35092
• 单一同位素质量: 299.08408106
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cscc1)Cc1cnccn1
• InChI: InChI=1S/C14H13N5OS/c1-19(8-11-7-15-3-4-16-11)14(20)13-6-12(17-18-13)10-2-5-21-9-10/h2-7,9H,8H2,1H3,(H,17,18)
• InChIKey: ASXCHEDLZLJKAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(pyrazin-2-ylmethyl)-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-N-(pyrazin-2-ylmethyl)-5-(thiophen-3-yl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-N-(pyrazin-2-ylmethyl)-3-(3-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.238971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67944825
• LogD (pH = 7.4): 0.67344755
• Log P: 0.6795412
• 摩尔折射率: 80.1413 cm^3
• 极化性: 31.075525 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.01
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4