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

• ChemBase编号: 374374
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCc1sc(nc1)c1ccccc1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C17H18N4OS/c1-3-14-11(2)15(21-20-14)16(22)18-9-13-10-19-17(23-13)12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,18,22)(H,20,21)
• InChIKey: JZZWKYDAWOWYLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7966795
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.157205
• LogD (pH = 7.4): 3.1575289
• Log P: 3.1575503
• 摩尔折射率: 102.5643 cm^3
• 极化性: 34.83032 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.13
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5