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

• ChemBase编号: 403956
• 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)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1n[nH]cc1C(=O)N1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C20H24N4O3/c1-14-4-2-5-15(12-14)18-16(13-21-22-18)19(25)24-7-3-6-17(24)20(26)23-8-10-27-11-9-23/h2,4-5,12-13,17H,3,6-11H2,1H3,(H,21,22)/t17-/m0/s1
• InChIKey: FOEOXHGMURVQSZ-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.7407675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6395364
• LogD (pH = 7.4): 1.6393684
• Log P: 1.6395655
• 摩尔折射率: 102.4836 cm^3
• 极化性: 39.70747 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: 0.49
• LOG S: -2.31
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3