1-(difluoromethyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 375545
• 分子式: C16H15F2N5O
• 平均质量: 331.3200064
• 单一同位素质量: 331.12446657
• SMILES: c1(nn(cc1)C(F)F)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccn(n1)C(F)F)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C16H15F2N5O/c1-21(15(24)14-7-10-23(20-14)16(17)18)11-12-3-5-13(6-4-12)22-9-2-8-19-22/h2-10,16H,11H2,1H3
• InChIKey: MXFHBBBYQIXZIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-(difluoromethyl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: 1-(difluoromethyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-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): 2.8219411
• LogD (pH = 7.4): 2.821998
• Log P: 2.8219986
• 摩尔折射率: 96.4444 cm^3
• 极化性: 31.646255 Å^3
• 极化表面积: 55.95 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: 0.36
• LOG S: -1.92
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5