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

• ChemBase编号: 533888
• 分子式: C16H14F2N4OS
• 平均质量: 348.3703664
• 单一同位素质量: 348.08563853
• SMILES: c1(nn(cc1)C(F)F)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1ccn(n1)C(F)F)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C16H14F2N4OS/c1-21(15(23)13-7-8-22(20-13)16(17)18)9-12-10-24-14(19-12)11-5-3-2-4-6-11/h2-8,10,16H,9H2,1H3
• InChIKey: VBYOQMUDIAJHRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-(difluoromethyl)-N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-(difluoromethyl)-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): 3.5011067
• LogD (pH = 7.4): 3.5012136
• Log P: 3.501215
• 摩尔折射率: 107.8705 cm^3
• 极化性: 32.655357 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: 1.49
• LOG S: -3.01
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5