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

• ChemBase编号: 387481
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCCn1ncc2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C17H19N5O/c23-17(16-13-6-3-7-14(13)20-21-16)18-9-4-10-22-15-8-2-1-5-12(15)11-19-22/h1-2,5,8,11H,3-4,6-7,9-10H2,(H,18,23)(H,20,21)
• InChIKey: OVUYGBDPEVLTST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.048972
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8177764
• LogD (pH = 7.4): 1.8177931
• Log P: 1.8177942
• 摩尔折射率: 100.4467 cm^3
• 极化性: 34.04423 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: 1.69
• LOG S: -2.9
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5