N-[(5-methoxy-1H-indol-2-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 580598
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H18N4O2/c1-23-12-5-6-14-10(8-12)7-11(19-14)9-18-17(22)16-13-3-2-4-15(13)20-21-16/h5-8,19H,2-4,9H2,1H3,(H,18,22)(H,20,21)
• InChIKey: KZWFQDLVKMHCTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.022707
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0949366
• LogD (pH = 7.4): 2.0949397
• Log P: 2.0949407
• 摩尔折射率: 88.301 cm^3
• 极化性: 33.765907 Å^3
• 极化表面积: 82.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.48
• LOG S: -2.73
• 极化表面积: 82.8 Å^2
• 可自由旋转的化学键: 4