4-[(2S)-1-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 782047
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)C)CN1[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]cc1CN1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C20H26N4O2/c1-15-4-6-16(7-5-15)19-17(13-21-22-19)14-24-8-2-3-18(24)20(25)23-9-11-26-12-10-23/h4-7,13,18H,2-3,8-12,14H2,1H3,(H,21,22)/t18-/m0/s1
• InChIKey: BILXDDVAVFVNMJ-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.50807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09891611
• LogD (pH = 7.4): 1.6531498
• Log P: 2.2829697
• 摩尔折射率: 102.1545 cm^3
• 极化性: 40.232166 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.31
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4