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

• ChemBase编号: 794730
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2ccccc2)C)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H18N4OS/c1-3-15-14(9-18-20-15)17(22)21(2)10-13-11-23-16(19-13)12-7-5-4-6-8-12/h4-9,11H,3,10H2,1-2H3,(H,18,20)
• InChIKey: DDUCVURJJZSRPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.517929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8965704
• LogD (pH = 7.4): 2.8968
• Log P: 2.8968363
• 摩尔折射率: 102.236 cm^3
• 极化性: 34.903255 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.74
• LOG S: -3.92
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5