N-[1-(pyridin-4-yl)propyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 369162
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C15H18N4O/c1-2-12(10-6-8-16-9-7-10)17-15(20)14-11-4-3-5-13(11)18-19-14/h6-9,12H,2-5H2,1H3,(H,17,20)(H,18,19)
• InChIKey: CSYBZKGPXQHYNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-4-yl)propyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(pyridin-4-yl)propyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-(1-pyridin-4-ylpropyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.012679
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8470689
• LogD (pH = 7.4): 1.9536773
• Log P: 1.9552739
• 摩尔折射率: 77.6597 cm^3
• 极化性: 28.838963 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.02
• LOG S: -0.74
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4