N-ethyl-1-methyl-3-phenyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 564250
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)N(CCN1CCCC1)CC
• Canonical SMILES: CCN(C(=O)c1cc(nn1C)c1ccccc1)CCN1CCCC1
• InChI: InChI=1S/C19H26N4O/c1-3-23(14-13-22-11-7-8-12-22)19(24)18-15-17(20-21(18)2)16-9-5-4-6-10-16/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3
• InChIKey: IKDLCTMOYIAWSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-3-phenyl-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-2-methyl-5-phenyl-N-[2-(pyrrolidin-1-yl)ethyl]pyrazole-3-carboxamide
• 别名: N-ethyl-1-methyl-3-phenyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.38042238
• LogD (pH = 7.4): 1.3816241
• Log P: 2.433425
• 摩尔折射率: 108.7836 cm^3
• 极化性: 38.236534 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.84
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6