3-(2-fluorophenyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 410727
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)N[C@H](c1ncccc1C)C
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1F)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C18H17FN4O/c1-11-6-5-9-20-16(11)12(2)22-18(24)14-10-21-23-17(14)13-7-3-4-8-15(13)19/h3-10,12H,1-2H3,(H,21,23)(H,22,24)/t12-/m0/s1
• InChIKey: XTJQUKFOSZMCKG-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-(2-fluorophenyl)-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.582016
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1497047
• LogD (pH = 7.4): 3.1699293
• Log P: 3.197982
• 摩尔折射率: 90.1697 cm^3
• 极化性: 34.721046 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -2.73
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4