2-{3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide

• ChemBase编号: 531546
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: c1(nn(c(c1)C)CC(=O)NC)C(=O)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: CNC(=O)Cn1nc(cc1C)C(=O)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN4O3/c1-12-9-15(21-23(12)11-17(24)20-2)18(25)22-7-8-26-16(10-22)13-3-5-14(19)6-4-13/h3-6,9,16H,7-8,10-11H2,1-2H3,(H,20,24)
• InChIKey: TUCJINSNCLOLQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-methyl-1H-pyrazol-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-methylpyrazol-1-yl}-N-methylacetamide
• 别名: 2-(3-{[2-(4-chlorophenyl)morpholin-4-yl]carbonyl}-5-methyl-1H-pyrazol-1-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.983749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3490081
• LogD (pH = 7.4): 1.3490111
• Log P: 1.3490111
• 摩尔折射率: 109.5765 cm^3
• 极化性: 37.334282 Å^3
• 极化表面积: 76.46 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: -0.37
• LOG S: -2.94
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4