3-(diethylamino)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}propanamide

• ChemBase编号: 340718
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: n1(c(c(cn1)C(NC(=O)CCN(CC)CC)C)C)c1c(C)cccc1
• Canonical SMILES: CCN(CCC(=O)NC(c1cnn(c1C)c1ccccc1C)C)CC
• InChI: InChI=1S/C20H30N4O/c1-6-23(7-2)13-12-20(25)22-16(4)18-14-21-24(17(18)5)19-11-9-8-10-15(19)3/h8-11,14,16H,6-7,12-13H2,1-5H3,(H,22,25)
• InChIKey: ILKXYODKVDHZNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diethylamino)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}propanamide
• IUPAC传统名: 3-(diethylamino)-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}propanamide
• 别名: N~3~,N~3~-diethyl-N~1~-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.76998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4474076
• LogD (pH = 7.4): 0.696872
• Log P: 2.9753642
• 摩尔折射率: 104.5722 cm^3
• 极化性: 40.256123 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5