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

• ChemBase编号: 499234
• 分子式: C16H18F2N4O
• 平均质量: 320.3371264
• 单一同位素质量: 320.14486766
• SMILES: n1(c(c(cn1)C(NC(=O)C1(CC1)N)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NC(=O)C1(N)CC1)C
• InChI: InChI=1S/C16H18F2N4O/c1-9(21-15(23)16(19)5-6-16)12-8-20-22(10(12)2)14-4-3-11(17)7-13(14)18/h3-4,7-9H,5-6,19H2,1-2H3,(H,21,23)
• InChIKey: FIIXLEBIUNIDPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.424137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.909926
• LogD (pH = 7.4): 0.7486756
• Log P: 1.6748015
• 摩尔折射率: 82.9489 cm^3
• 极化性: 31.596376 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.47
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4