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

• ChemBase编号: 638157
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c1(nn(cc1)CC)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CCn1ccc(n1)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H18N4OS/c1-3-21-10-9-15(19-21)17(22)20(2)11-14-12-23-16(18-14)13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3
• InChIKey: NRGNPXUGKNNVBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9311557
• LogD (pH = 7.4): 2.9312632
• Log P: 2.9312646
• 摩尔折射率: 112.6102 cm^3
• 极化性: 34.906826 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.51
• LOG S: -2.87
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5