2-(dimethylamino)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 820413
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1n(c(c(c1C)CCNC(=O)C(c1cc(ccc1)C)N(C)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C(c1cccc(c1)C)N(C)C)C
• InChI: InChI=1S/C20H30N4O/c1-7-24-16(4)18(15(3)22-24)11-12-21-20(25)19(23(5)6)17-10-8-9-14(2)13-17/h8-10,13,19H,7,11-12H2,1-6H3,(H,21,25)
• InChIKey: FWILBACIGNHMEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.574044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8045041
• LogD (pH = 7.4): 2.381837
• Log P: 2.6634707
• 摩尔折射率: 114.9515 cm^3
• 极化性: 39.404205 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.87
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7