N-[(3,4-difluorophenyl)methyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 782895
• 分子式: C14H15F2N3O
• 平均质量: 279.2852064
• 单一同位素质量: 279.11831856
• SMILES: n1(nccc1CCC(=O)NCc1cc(c(cc1)F)F)C
• Canonical SMILES: O=C(CCc1ccnn1C)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H15F2N3O/c1-19-11(6-7-18-19)3-5-14(20)17-9-10-2-4-12(15)13(16)8-10/h2,4,6-8H,3,5,9H2,1H3,(H,17,20)
• InChIKey: NYQIXMJEJRFNRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-(3,4-difluorobenzyl)-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.813561
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6740077
• LogD (pH = 7.4): 1.6741253
• Log P: 1.674127
• 摩尔折射率: 82.6658 cm^3
• 极化性: 26.476353 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.95
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5