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

• ChemBase编号: 394550
• 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)c1ccc(cc1)F)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1[nH]nc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H20FN5O/c1-3-4-14-9-15(21-20-14)11-24(2)18(25)17-10-16(22-23-17)12-5-7-13(19)8-6-12/h5-10H,3-4,11H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: JGCJSEWIFUSMCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.401159
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.947768
• LogD (pH = 7.4): 2.9437764
• Log P: 2.9479823
• 摩尔折射率: 95.5278 cm^3
• 极化性: 36.106613 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 1.57
• LOG S: -3.03
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6