N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 530525
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCC(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCC(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C18H26N4O/c1-5-6-15-11-16(21-20-15)18(23)19-12-17(22(3)4)14-9-7-13(2)8-10-14/h7-11,17H,5-6,12H2,1-4H3,(H,19,23)(H,20,21)
• InChIKey: REUGNYPEDPCQDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.810682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.13593014
• LogD (pH = 7.4): 1.9054592
• Log P: 2.7217014
• 摩尔折射率: 94.7605 cm^3
• 极化性: 35.669468 Å^3
• 极化表面积: 61.02 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: 2.3
• LOG S: -3.46
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7