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

• ChemBase编号: 819992
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(n(nc(c1)C)CC)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1csc(n1)c1ccccc1)C)C
• InChI: InChI=1S/C18H20N4OS/c1-4-22-16(10-13(2)20-22)18(23)21(3)11-15-12-24-17(19-15)14-8-6-5-7-9-14/h5-10,12H,4,11H2,1-3H3
• InChIKey: OSBQRPJGERJGQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5965657
• LogD (pH = 7.4): 2.596783
• Log P: 2.5967855
• 摩尔折射率: 117.4512 cm^3
• 极化性: 36.66473 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: 1.97
• LOG S: -3.37
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5