N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 368122
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(c1cc(c(cc1)C)C)(NC(=O)CCCc1c[nH]nc1)c1cnccc1
• Canonical SMILES: O=C(NC(c1ccc(c(c1)C)C)c1cccnc1)CCCc1cn[nH]c1
• InChI: InChI=1S/C21H24N4O/c1-15-8-9-18(11-16(15)2)21(19-6-4-10-22-14-19)25-20(26)7-3-5-17-12-23-24-13-17/h4,6,8-14,21H,3,5,7H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: DZNCLRRXLQSFBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.118166
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4746716
• LogD (pH = 7.4): 3.538045
• Log P: 3.5389326
• 摩尔折射率: 103.7948 cm^3
• 极化性: 39.365433 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -2.69
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7