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

• ChemBase编号: 701777
• 分子式: C15H19F2N3O2S
• 平均质量: 343.3920664
• 单一同位素质量: 343.1166043
• SMILES: c1(n(ncc1)C(F)F)C(=O)N(Cc1sc(cc1)C)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1ccnn1C(F)F)Cc1ccc(s1)C)CO
• InChI: InChI=1S/C15H19F2N3O2S/c1-3-11(9-21)19(8-12-5-4-10(2)23-12)14(22)13-6-7-18-20(13)15(16)17/h4-7,11,15,21H,3,8-9H2,1-2H3
• InChIKey: UOFLMGNHRXQQSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-(difluoromethyl)-N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]pyrazole-3-carboxamide
• 别名: 1-(difluoromethyl)-N-[1-(hydroxymethyl)propyl]-N-[(5-methyl-2-thienyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.078065
• LogD (pH = 7.4): 3.0780683
• Log P: 3.0780683
• 摩尔折射率: 95.5135 cm^3
• 极化性: 31.269192 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.24
• LOG S: -3.62
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6