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

• ChemBase编号: 660637
• 分子式: C14H15F2N3O
• 平均质量: 279.2852064
• 单一同位素质量: 279.11831856
• SMILES: n1[nH]cc(c1)CCCC(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCCc1c[nH]nc1
• InChI: InChI=1S/C14H15F2N3O/c15-12-5-4-10(6-13(12)16)7-17-14(20)3-1-2-11-8-18-19-9-11/h4-6,8-9H,1-3,7H2,(H,17,20)(H,18,19)
• InChIKey: DEGRNTZAAQPAKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.702932
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.230782
• LogD (pH = 7.4): 2.230924
• Log P: 2.2309258
• 摩尔折射率: 72.0193 cm^3
• 极化性: 26.551834 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.48
• LOG S: -2.5
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6