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

• ChemBase编号: 758237
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(c(nn1C)CC)C)NC(=O)c1ccc(CN2CC(NC(=O)C)CC2)cc1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1ccc(cc1)CN1CCC(C1)NC(=O)C)C
• InChI: InChI=1S/C21H29N5O2/c1-5-19-14(2)20(25(4)24-19)23-21(28)17-8-6-16(7-9-17)12-26-11-10-18(13-26)22-15(3)27/h6-9,18H,5,10-13H2,1-4H3,(H,22,27)(H,23,28)
• InChIKey: HKRZMSRYTXKVFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-(5-ethyl-2,4-dimethylpyrazol-3-yl)benzamide
• 别名: 4-{[3-(acetylamino)pyrrolidin-1-yl]methyl}-N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.196243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5308119
• LogD (pH = 7.4): 1.2195083
• Log P: 1.8390706
• 摩尔折射率: 122.5107 cm^3
• 极化性: 41.77002 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.58
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6