N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 416717
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(c(nn(c1)C)C)C(=O)NCC(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)CNC(=O)c1cn(nc1C)C)C
• InChI: InChI=1S/C17H24N4O/c1-12-7-6-8-14(9-12)16(20(3)4)10-18-17(22)15-11-21(5)19-13(15)2/h6-9,11,16H,10H2,1-5H3,(H,18,22)
• InChIKey: YNBRJAQHUXXPAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-1,3-dimethylpyrazole-4-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.479258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.78833085
• LogD (pH = 7.4): 0.9839452
• Log P: 1.9230984
• 摩尔折射率: 100.8711 cm^3
• 极化性: 33.74445 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.13
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5