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

• ChemBase编号: 625501
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1nc(cs1)c1ccccc1)C
• Canonical SMILES: CCn1nc(cc1C(=O)N(Cc1scc(n1)c1ccccc1)C)C(C)C
• InChI: InChI=1S/C20H24N4OS/c1-5-24-18(11-16(22-24)14(2)3)20(25)23(4)12-19-21-17(13-26-19)15-9-7-6-8-10-15/h6-11,13-14H,5,12H2,1-4H3
• InChIKey: AGRAVBWZWXEDTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-5-isopropyl-N-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isopropyl-N-methyl-N-[(4-phenyl-1,3-thiazol-2-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): 3.8402207
• LogD (pH = 7.4): 3.8403065
• Log P: 3.8403077
• 摩尔折射率: 116.1644 cm^3
• 极化性: 41.02031 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.31
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6