N-(2-methoxyethyl)-2-[(3-methoxyphenyl)amino]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]butanamide

• ChemBase编号: 832021
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(cn(nc1)C)CN(C(=O)C(Nc1cc(OC)ccc1)CC)CCOC
• Canonical SMILES: COCCN(C(=O)C(Nc1cccc(c1)OC)CC)Cc1cnn(c1)C
• InChI: InChI=1S/C19H28N4O3/c1-5-18(21-16-7-6-8-17(11-16)26-4)19(24)23(9-10-25-3)14-15-12-20-22(2)13-15/h6-8,11-13,18,21H,5,9-10,14H2,1-4H3
• InChIKey: GZZFDHQIAQZILH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-[(3-methoxyphenyl)amino]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]butanamide
• IUPAC传统名: N-(2-methoxyethyl)-2-[(3-methoxyphenyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]butanamide
• 别名: N-(2-methoxyethyl)-2-[(3-methoxyphenyl)amino]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.662972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6031723
• LogD (pH = 7.4): 1.6033871
• Log P: 1.6033899
• 摩尔折射率: 113.9926 cm^3
• 极化性: 38.789177 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.62
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 10