N-{[1-(3-fluorophenyl)cyclopentyl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 856003
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCC1(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCCC1)CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H22FN3O/c20-14-6-3-5-13(11-14)19(9-1-2-10-19)12-21-18(24)17-15-7-4-8-16(15)22-23-17/h3,5-6,11H,1-2,4,7-10,12H2,(H,21,24)(H,22,23)
• InChIKey: QTRYUUFEMCSRLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-fluorophenyl)cyclopentyl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[1-(3-fluorophenyl)cyclopentyl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{[1-(3-fluorophenyl)cyclopentyl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.044937
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.833593
• LogD (pH = 7.4): 3.833596
• Log P: 3.833597
• 摩尔折射率: 92.1147 cm^3
• 极化性: 34.200455 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4