3-(2-fluorophenyl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 385047
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CC(NC(=O)c1[nH]nc(c1)c1ccccc1F)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23FN4O/c1-15(13-27-11-10-16-6-2-3-7-17(16)14-27)24-22(28)21-12-20(25-26-21)18-8-4-5-9-19(18)23/h2-9,12,15H,10-11,13-14H2,1H3,(H,24,28)(H,25,26)
• InChIKey: WWXWBZUGEDBZHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-(2-fluorophenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.093649
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3969831
• LogD (pH = 7.4): 3.1124532
• Log P: 3.410879
• 摩尔折射率: 108.9387 cm^3
• 极化性: 41.942314 Å^3
• 极化表面积: 61.02 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: 2.86
• LOG S: -4.4
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5