N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 707468
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C18H19N5O/c24-18(17-15-7-4-8-16(15)21-22-17)19-9-14-10-20-23(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,10,12H,4,7-9,11H2,(H,19,24)(H,21,22)
• InChIKey: LJJFMLMAPQXUSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-benzylpyrazol-4-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.018682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3861098
• LogD (pH = 7.4): 2.3861802
• Log P: 2.386182
• 摩尔折射率: 104.3898 cm^3
• 极化性: 34.21651 Å^3
• 极化表面积: 75.6 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: 1.2
• LOG S: -2.57
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5