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

• ChemBase编号: 862378
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1nc(cs1)c1ccccc1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(Cc1scc(n1)c1ccccc1)C)C)C
• InChI: InChI=1S/C20H24N4OS/c1-14(2)10-16-11-18(24(4)22-16)20(25)23(3)12-19-21-17(13-26-19)15-8-6-5-7-9-15/h5-9,11,13-14H,10,12H2,1-4H3
• InChIKey: QXQHVXMVSKFDGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6719987
• LogD (pH = 7.4): 3.6721
• Log P: 3.6721013
• 摩尔折射率: 115.9909 cm^3
• 极化性: 41.02073 Å^3
• 极化表面积: 51.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 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