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

• ChemBase编号: 749873
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)C(c1ccc(cc1)C)N(C)C)C
• InChI: InChI=1S/C20H30N4O/c1-7-12-24-16(4)18(15(3)22-24)13-21-20(25)19(23(5)6)17-10-8-14(2)9-11-17/h8-11,19H,7,12-13H2,1-6H3,(H,21,25)
• InChIKey: YDWKVEXIAXBPLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0200891
• LogD (pH = 7.4): 2.6063516
• Log P: 2.897332
• 摩尔折射率: 114.7205 cm^3
• 极化性: 39.402443 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: 3.41
• LOG S: -4.61
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7