2-(3-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}phenoxy)acetamide

• ChemBase编号: 314642
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(cn(nc1)C)CN(Cc1cc(OCC(=O)N)ccc1)CCOC
• Canonical SMILES: COCCN(Cc1cnn(c1)C)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C17H24N4O3/c1-20-10-15(9-19-20)12-21(6-7-23-2)11-14-4-3-5-16(8-14)24-13-17(18)22/h3-5,8-10H,6-7,11-13H2,1-2H3,(H2,18,22)
• InChIKey: HZOQQBRIZOPPIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[(2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}phenoxy)acetamide
• 别名: 2-[3-({(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.47336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4487088
• LogD (pH = 7.4): 0.18470822
• Log P: 0.53336966
• 摩尔折射率: 103.5302 cm^3
• 极化性: 35.48891 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.21
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 10