N-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 865765
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H18FN5O/c18-10-6-7-13-14(9-10)21-15(20-13)5-2-8-19-17(24)16-11-3-1-4-12(11)22-23-16/h6-7,9H,1-5,8H2,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: CYLLGSGBPIENNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.88049
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0205452
• LogD (pH = 7.4): 2.2574806
• Log P: 2.2616494
• 摩尔折射率: 88.7821 cm^3
• 极化性: 33.722675 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 1.58
• LOG S: -2.94
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5