N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3,5-difluoropyridine-2-carboxamide

• ChemBase编号: 520717
• 分子式: C14H16F2N4O
• 平均质量: 294.2998464
• 单一同位素质量: 294.12921759
• SMILES: c1(ncc(cc1F)F)C(=O)NCCCn1nc(cc1C)C
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C14H16F2N4O/c1-9-6-10(2)20(19-9)5-3-4-17-14(21)13-12(16)7-11(15)8-18-13/h6-8H,3-5H2,1-2H3,(H,17,21)
• InChIKey: XKYDXEJIXLINQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3,5-difluoropyridine-2-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,5-difluoropyridine-2-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3,5-difluoro-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.883007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1185567
• LogD (pH = 7.4): 1.1215762
• Log P: 1.1216161
• 摩尔折射率: 85.536 cm^3
• 极化性: 27.200031 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -5.04
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5