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

• ChemBase编号: 623293
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCCc1nc(sc1)c1cnccc1
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C17H19N5OS/c1-3-22-12(2)15(10-20-22)16(23)19-8-6-14-11-24-17(21-14)13-5-4-7-18-9-13/h4-5,7,9-11H,3,6,8H2,1-2H3,(H,19,23)
• InChIKey: PEMZLMIIJCLTCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.766295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5285351
• LogD (pH = 7.4): 1.5404848
• Log P: 1.5406399
• 摩尔折射率: 115.7777 cm^3
• 极化性: 35.78587 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.85
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6