N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase编号: 585269
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1n[nH]c2c1CCC2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H22FN3O/c1-18(2)11-19(18,12-6-8-13(20)9-7-12)17(24)21-10-16-14-4-3-5-15(14)22-23-16/h6-9H,3-5,10-11H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: UUDOZBVBWMDLMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(4-fluorophenyl)-2,2-dimethylcyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-2,2-dimethyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.166825
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.274566
• LogD (pH = 7.4): 3.2746766
• Log P: 3.2746787
• 摩尔折射率: 91.2884 cm^3
• 极化性: 34.398846 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: 3.05
• LOG S: -4.19
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4