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

• ChemBase编号: 332480
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(C(=O)N2[C@H](C(=O)N3CCOCC3)CCC2)cc(n[nH]1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C20H24N4O3/c1-14-4-6-15(7-5-14)16-13-17(22-21-16)19(25)24-8-2-3-18(24)20(26)23-9-11-27-12-10-23/h4-7,13,18H,2-3,8-12H2,1H3,(H,21,22)/t18-/m0/s1
• InChIKey: WVPGAAXSVQEDRS-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.397853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5594928
• LogD (pH = 7.4): 1.5553303
• Log P: 1.5595666
• 摩尔折射率: 102.3611 cm^3
• 极化性: 39.70664 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: 0.17
• LOG S: -3.34
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3