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

• ChemBase编号: 386430
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(C(=O)N(C(CN(C)C)c2ccccc2)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N(C(c1ccccc1)CN(C)C)C
• InChI: InChI=1S/C19H28N4O/c1-6-12-23-13-17(15(2)20-23)19(24)22(5)18(14-21(3)4)16-10-8-7-9-11-16/h7-11,13,18H,6,12,14H2,1-5H3
• InChIKey: JWZQPEORFVPTFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0602332
• LogD (pH = 7.4): 1.7125462
• Log P: 2.5126836
• 摩尔折射率: 109.9992 cm^3
• 极化性: 37.50779 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.22
• LOG S: -3.49
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7