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

• ChemBase编号: 414225
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1(c(c(cn1)C(NC(=O)CN(CCOC)C)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COCCN(CC(=O)NC(c1cnn(c1C)c1cccc2c1cccc2)C)C
• InChI: InChI=1S/C22H28N4O2/c1-16(24-22(27)15-25(3)12-13-28-4)20-14-23-26(17(20)2)21-11-7-9-18-8-5-6-10-19(18)21/h5-11,14,16H,12-13,15H2,1-4H3,(H,24,27)
• InChIKey: VNYJIWKHAZFLCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.36709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77774966
• LogD (pH = 7.4): 2.2516038
• Log P: 2.4538155
• 摩尔折射率: 112.8281 cm^3
• 极化性: 44.865303 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: 2.47
• LOG S: -4.08
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8