4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[4-(pyridin-2-yl)butyl]benzamide

• ChemBase编号: 477808
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCCCc2ncccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C21H24N4O/c1-16-15-17(2)25(24-16)20-11-9-18(10-12-20)21(26)23-14-6-4-8-19-7-3-5-13-22-19/h3,5,7,9-13,15H,4,6,8,14H2,1-2H3,(H,23,26)
• InChIKey: TYQYGVCQEKFYQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[4-(pyridin-2-yl)butyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[4-(pyridin-2-yl)butyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[4-(2-pyridinyl)butyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.412761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6888993
• LogD (pH = 7.4): 3.016294
• Log P: 3.0228274
• 摩尔折射率: 104.1249 cm^3
• 极化性: 39.756466 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 3.27
• LOG S: -3.23
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7