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

• ChemBase编号: 453856
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(c(cn1)C(NC(=O)CCN1CCOCC1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)CCN1CCOCC1
• InChI: InChI=1S/C20H28N4O2/c1-15-6-4-5-7-19(15)24-17(3)18(14-21-24)16(2)22-20(25)8-9-23-10-12-26-13-11-23/h4-7,14,16H,8-13H2,1-3H3,(H,22,25)
• InChIKey: AYLWCTCKFJQVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(morpholin-4-yl)propanamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-3-(morpholin-4-yl)propanamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(4-morpholinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.568036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44061905
• LogD (pH = 7.4): 1.8678521
• Log P: 2.043248
• 摩尔折射率: 104.1495 cm^3
• 极化性: 40.20066 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.08
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6