N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

• ChemBase编号: 439481
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)CC1=CCNCC1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)CC1=CCNCC1)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-3-17-14(2)19(23(22-17)16-7-5-4-6-8-16)21-18(24)13-15-9-11-20-12-10-15/h4-9,20H,3,10-13H2,1-2H3,(H,21,24)
• InChIKey: LLBDGNALCRXECB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2-(1,2,3,6-tetrahydropyridin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.637989
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.41173604
• LogD (pH = 7.4): 0.6104582
• Log P: 2.7739005
• 摩尔折射率: 98.4983 cm^3
• 极化性: 37.43113 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 1.94
• LOG S: -3.22
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5