1-(difluoromethyl)-N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 738312
• 分子式: C15H20F2N4OS
• 平均质量: 342.4073064
• 单一同位素质量: 342.13258872
• SMILES: c1(n(ncc1)C(F)F)C(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1ccnn1C(F)F)Cc1ccc(s1)C)C
• InChI: InChI=1S/C15H20F2N4OS/c1-11-4-5-12(23-11)10-20(9-8-19(2)3)14(22)13-6-7-18-21(13)15(16)17/h4-7,15H,8-10H2,1-3H3
• InChIKey: QCZNQSKUMWBYMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(difluoromethyl)-N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-(difluoromethyl)-N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)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): -0.0061198454
• LogD (pH = 7.4): 1.7493532
• Log P: 2.8477175
• 摩尔折射率: 98.2975 cm^3
• 极化性: 32.106663 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.73
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6