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

• ChemBase编号: 830210
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(n(nc(c1)C)CCN(C)C)C(=O)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: CN(CCn1nc(cc1C(=O)N1CCOC(C1)c1ccc(cc1)Cl)C)C
• InChI: InChI=1S/C19H25ClN4O2/c1-14-12-17(24(21-14)9-8-22(2)3)19(25)23-10-11-26-18(13-23)15-4-6-16(20)7-5-15/h4-7,12,18H,8-11,13H2,1-3H3
• InChIKey: JARDZOVUEYRWLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.77360183
• LogD (pH = 7.4): 0.99852306
• Log P: 1.9388986
• 摩尔折射率: 114.4834 cm^3
• 极化性: 39.35263 Å^3
• 极化表面积: 50.6 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: 0.91
• LOG S: -2.73
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5