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

• ChemBase编号: 770810
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H20FN5O/c1-11-15(12(2)23-22-11)7-4-8-20-18(25)16-10-21-24-17(16)13-5-3-6-14(19)9-13/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: UMGUIRBRRRMBLV-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-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-3-(3-fluorophenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.695997
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.616847
• LogD (pH = 7.4): 2.6181238
• Log P: 2.6203423
• 摩尔折射率: 96.0983 cm^3
• 极化性: 36.03218 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: 2.65
• LOG S: -3.95
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 6