N-(1-ethyl-1H-pyrazol-5-yl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide

• ChemBase编号: 624238
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(NC(=O)c2ccc(CN3CC(CCC3)C)cc2)n(ncc1)CC
• Canonical SMILES: CCn1nccc1NC(=O)c1ccc(cc1)CN1CCCC(C1)C
• InChI: InChI=1S/C19H26N4O/c1-3-23-18(10-11-20-23)21-19(24)17-8-6-16(7-9-17)14-22-12-4-5-15(2)13-22/h6-11,15H,3-5,12-14H2,1-2H3,(H,21,24)
• InChIKey: WOAARTMJGWRWPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-pyrazol-5-yl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide
• IUPAC传统名: N-(2-ethylpyrazol-3-yl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide
• 别名: N-(1-ethyl-1H-pyrazol-5-yl)-4-[(3-methylpiperidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.997758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.18950659
• LogD (pH = 7.4): 1.3055747
• Log P: 3.0958254
• 摩尔折射率: 109.6531 cm^3
• 极化性: 37.034485 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.35
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5