3-butanamido-N-(2-methoxyethyl)-4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 698129
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(cn(nc1)C)CN(C(=O)c1cc(NC(=O)CCC)c(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1ccc(c(c1)NC(=O)CCC)C)Cc1cnn(c1)C
• InChI: InChI=1S/C20H28N4O3/c1-5-6-19(25)22-18-11-17(8-7-15(18)2)20(26)24(9-10-27-4)14-16-12-21-23(3)13-16/h7-8,11-13H,5-6,9-10,14H2,1-4H3,(H,22,25)
• InChIKey: DDXKFAWQKCOAOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.946012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2727518
• LogD (pH = 7.4): 2.272831
• Log P: 2.2728322
• 摩尔折射率: 118.6214 cm^3
• 极化性: 39.719604 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.17
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9