N'1-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}cyclopropane-1,1-dicarboxamide

• ChemBase编号: 379847
• 分子式: C17H18F2N4O2
• 平均质量: 348.3472264
• 单一同位素质量: 348.13978228
• SMILES: C1(C(=O)NC(c2c(n(nc2)c2c(cc(cc2)F)F)C)C)(CC1)C(=O)N
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NC(=O)C1(CC1)C(=O)N)C
• InChI: InChI=1S/C17H18F2N4O2/c1-9(22-16(25)17(5-6-17)15(20)24)12-8-21-23(10(12)2)14-4-3-11(18)7-13(14)19/h3-4,7-9H,5-6H2,1-2H3,(H2,20,24)(H,22,25)
• InChIKey: DRQVSKJUVKOVNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}cyclopropane-1,1-dicarboxamide
• 别名: N~1~-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}cyclopropane-1,1-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.609728
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6256914
• LogD (pH = 7.4): 1.6257766
• Log P: 1.6257801
• 摩尔折射率: 87.7778 cm^3
• 极化性: 33.18502 Å^3
• 极化表面积: 90.01 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: 2
• Log P: 0.52
• LOG S: -2.18
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 5