1-[2-(4-chlorophenyl)morpholin-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 456973
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H20ClN3O2/c18-15-6-4-14(5-7-15)16-12-21(8-9-23-16)17(22)3-1-2-13-10-19-20-11-13/h4-7,10-11,16H,1-3,8-9,12H2,(H,19,20)
• InChIKey: YCZIXIUCBIGTAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)morpholin-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)morpholin-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 2-(4-chlorophenyl)-4-[4-(1H-pyrazol-4-yl)butanoyl]morpholine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6143656
• LogD (pH = 7.4): 2.6145074
• Log P: 2.6145093
• 摩尔折射率: 90.0327 cm^3
• 极化性: 34.512012 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.24
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5