4-[(2S)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 628759
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(C(=O)N2[C@H](C(=O)N3CCOCC3)CCC2)cc(n[nH]1)c1c(F)cccc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1[nH]nc(c1)c1ccccc1F)N1CCOCC1
• InChI: InChI=1S/C19H21FN4O3/c20-14-5-2-1-4-13(14)15-12-16(22-21-15)18(25)24-7-3-6-17(24)19(26)23-8-10-27-11-9-23/h1-2,4-5,12,17H,3,6-11H2,(H,21,22)/t17-/m0/s1
• InChIKey: STEXRIVVXQSMOG-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-[5-(2-fluorophenyl)-2H-pyrazole-3-carbonyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-(1-{[3-(2-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-L-prolyl)morpholine

理论计算性质

JChem

• Acid pKa: 9.034498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1887165
• LogD (pH = 7.4): 1.1791325
• Log P: 1.1888471
• 摩尔折射率: 97.5363 cm^3
• 极化性: 37.649426 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.4
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3