3-({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)-N-(1-phenylethyl)propanamide

• ChemBase编号: 369732
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c2c(n[nH]1)CCC2)CN(CCC(=O)NC(c1ccccc1)C)C
• Canonical SMILES: CN(Cc1[nH]nc2c1CCC2)CCC(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C19H26N4O/c1-14(15-7-4-3-5-8-15)20-19(24)11-12-23(2)13-18-16-9-6-10-17(16)21-22-18/h3-5,7-8,14H,6,9-13H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: WZZLMQFSYSLFHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)-N-(1-phenylethyl)propanamide
• IUPAC传统名: 3-({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)-N-(1-phenylethyl)propanamide
• 别名: 3-[methyl(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]-N-(1-phenylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.30098
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.024927003
• LogD (pH = 7.4): 1.7151387
• Log P: 2.293207
• 摩尔折射率: 97.1573 cm^3
• 极化性: 36.989517 Å^3
• 极化表面积: 61.02 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: 2.29
• LOG S: -3.54
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7