2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}propanamide

• ChemBase编号: 697331
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)C(N1C[C@@H](O[C@@H](C1)C)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(C(=O)Nc1c(C)cnn1Cc1cccc(c1)F)C
• InChI: InChI=1S/C20H27FN4O2/c1-13-9-22-25(12-17-6-5-7-18(21)8-17)19(13)23-20(26)16(4)24-10-14(2)27-15(3)11-24/h5-9,14-16H,10-12H2,1-4H3,(H,23,26)/t14-,15+,16?
• InChIKey: LMUHHIQBPRGSNP-XYPWUTKMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}propanamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-{2-[(3-fluorophenyl)methyl]-4-methylpyrazol-3-yl}propanamide
• 别名: 2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-N-[1-(3-fluorobenzyl)-4-methyl-1H-pyrazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.599962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8217006
• LogD (pH = 7.4): 3.1765578
• Log P: 3.183616
• 摩尔折射率: 114.7829 cm^3
• 极化性: 39.194042 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.17
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5