2-(dimethylamino)-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 564219
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1n(cc(c1)C)CCCNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCCCn1ncc(c1)C)N(C)C
• InChI: InChI=1S/C18H26N4O/c1-14-7-5-8-16(11-14)17(21(3)4)18(23)19-9-6-10-22-13-15(2)12-20-22/h5,7-8,11-13,17H,6,9-10H2,1-4H3,(H,19,23)
• InChIKey: KFBCNOYUCPIYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.542278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4809368
• LogD (pH = 7.4): 2.0560896
• Log P: 2.3376992
• 摩尔折射率: 105.0897 cm^3
• 极化性: 35.88284 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: 2.39
• LOG S: -3.53
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7