N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 512584
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCC(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C19H28N4O/c1-6-11-23-15(3)17(12-21-23)19(24)20-13-18(22(4)5)16-9-7-14(2)8-10-16/h7-10,12,18H,6,11,13H2,1-5H3,(H,20,24)
• InChIKey: VHCWBIBTIXUNFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.744839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14198525
• LogD (pH = 7.4): 1.9130828
• Log P: 2.87062
• 摩尔折射率: 110.7019 cm^3
• 极化性: 37.431496 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: 3.1
• LOG S: -4.24
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7