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

• ChemBase编号: 707213
• 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)NC(Cn1nc(cc1C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1[nH]nc(c1)c1ccccc1F
• InChI: InChI=1S/C18H20FN5O/c1-11-8-13(3)24(23-11)10-12(2)20-18(25)17-9-16(21-22-17)14-6-4-5-7-15(14)19/h4-9,12H,10H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: SPGQPIZASWQOIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.072064
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4215298
• LogD (pH = 7.4): 2.4156566
• Log P: 2.4246123
• 摩尔折射率: 105.731 cm^3
• 极化性: 36.039383 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.71
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5