N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 667749
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: Fc1ccccc1c1n[nH]c(c1)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H20FN5O/c1-11-13(12(2)22-21-11)7-5-9-20-18(25)17-10-16(23-24-17)14-6-3-4-8-15(14)19/h3-4,6,8,10H,5,7,9H2,1-2H3,(H,20,25)(H,21,22)(H,23,24)
• InChIKey: UUUNURVDRSSJAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-(2-fluorophenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.077157
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5367792
• LogD (pH = 7.4): 2.5314844
• Log P: 2.5403433
• 摩尔折射率: 95.9758 cm^3
• 极化性: 36.038277 Å^3
• 极化表面积: 86.46 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: 3
• 质子供体: 3
• Log P: 2.48
• LOG S: -3.81
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6