1-ethyl-3,5-dimethyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 648053
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(c(nn(c1C)CC)C)C(=O)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: CCn1nc(c(c1C)C(=O)NCc1csc(n1)c1nccnc1)C
• InChI: InChI=1S/C16H18N6OS/c1-4-22-11(3)14(10(2)21-22)15(23)19-7-12-9-24-16(20-12)13-8-17-5-6-18-13/h5-6,8-9H,4,7H2,1-3H3,(H,19,23)
• InChIKey: IQDYYMNPNFWTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3,5-dimethyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-3,5-dimethyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrazole-4-carboxamide
• 别名: 1-ethyl-3,5-dimethyl-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.615956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6027142
• LogD (pH = 7.4): 0.60316914
• Log P: 0.60317516
• 摩尔折射率: 113.1409 cm^3
• 极化性: 34.85174 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.51
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5