2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide

• ChemBase编号: 452163
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1(nc(cc1C)C)C(CNCC(=O)Nc1c(C(C)C)cccc1C)C
• Canonical SMILES: O=C(Nc1c(C)cccc1C(C)C)CNCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C20H30N4O/c1-13(2)18-9-7-8-14(3)20(18)22-19(25)12-21-11-17(6)24-16(5)10-15(4)23-24/h7-10,13,17,21H,11-12H2,1-6H3,(H,22,25)
• InChIKey: XSCPLNHAXXKMOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide
• IUPAC传统名: 2-{[2-(3,5-dimethylpyrazol-1-yl)propyl]amino}-N-(2-isopropyl-6-methylphenyl)acetamide
• 别名: 2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}-N-(2-isopropyl-6-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.660748
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6605319
• LogD (pH = 7.4): 2.3407485
• Log P: 3.4549248
• 摩尔折射率: 115.4397 cm^3
• 极化性: 39.320465 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 2.26
• LOG S: -3.63
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7