1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 558569
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(Cc2c(Cl)cccc2)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1ccccc1Cl)CCc1cnn(c1)C
• InChI: InChI=1S/C18H22ClN3O2/c1-21-12-14(11-20-21)6-7-18(23)22-8-9-24-16(13-22)10-15-4-2-3-5-17(15)19/h2-5,11-12,16H,6-10,13H2,1H3
• InChIKey: LPMRNOLBGWWJHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-{2-[(2-chlorophenyl)methyl]morpholin-4-yl}-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 2-(2-chlorobenzyl)-4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5821745
• LogD (pH = 7.4): 2.5822766
• Log P: 2.582278
• 摩尔折射率: 105.4027 cm^3
• 极化性: 36.276165 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.96
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5