3-(2-fluorophenyl)-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 344260
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)N(Cc1cn(nc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1c[nH]nc1c1ccccc1F)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C18H20FN5O/c1-12(2)24-11-13(8-21-24)10-23(3)18(25)15-9-20-22-17(15)14-6-4-5-7-16(14)19/h4-9,11-12H,10H2,1-3H3,(H,20,22)
• InChIKey: CRWFEDGPNVSAMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-[(1-isopropylpyrazol-4-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide
• 别名: 3-(2-fluorophenyl)-N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.487918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6767917
• LogD (pH = 7.4): 2.6734087
• Log P: 2.6769161
• 摩尔折射率: 106.2812 cm^3
• 极化性: 36.11296 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.12
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5