N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 673634
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(CC(C)C)CC#Cc1ccccc1
• Canonical SMILES: CC(CN(C(=O)c1n[nH]c2c1CCC2)CC#Cc1ccccc1)C
• InChI: InChI=1S/C20H23N3O/c1-15(2)14-23(13-7-10-16-8-4-3-5-9-16)20(24)19-17-11-6-12-18(17)21-22-19/h3-5,8-9,15H,6,11-14H2,1-2H3,(H,21,22)
• InChIKey: UDZUOEAWOBQPNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-isobutyl-N-(3-phenylprop-2-yn-1-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8816595
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1756682
• LogD (pH = 7.4): 4.175672
• Log P: 4.175672
• 摩尔折射率: 95.1466 cm^3
• 极化性: 35.996006 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.17
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 6