2-[(2-methoxyethyl)(methyl)amino]-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 578543
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1(c(c(cn1)C(NC(=O)CN(CCOC)C)C)C)c1c(C)cccc1
• Canonical SMILES: COCCN(CC(=O)NC(c1cnn(c1C)c1ccccc1C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-14-8-6-7-9-18(14)23-16(3)17(12-20-23)15(2)21-19(24)13-22(4)10-11-25-5/h6-9,12,15H,10-11,13H2,1-5H3,(H,21,24)
• InChIKey: XYZUCLLCXQRQAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxyethyl)(methyl)amino]-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-[(2-methoxyethyl)(methyl)amino]-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-[(2-methoxyethyl)(methyl)amino]-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.314599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30169362
• LogD (pH = 7.4): 1.7755482
• Log P: 1.9777601
• 摩尔折射率: 101.4191 cm^3
• 极化性: 39.088634 Å^3
• 极化表面积: 59.39 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: 1.7
• LOG S: -3.16
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8