N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 537580
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCC1(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCCC1)CNC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C21H23FN4O/c1-26-12-4-5-19(26)17-13-18(25-24-17)20(27)23-14-21(10-2-3-11-21)15-6-8-16(22)9-7-15/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: UVXXFPMKPPKAOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.376856
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8525383
• LogD (pH = 7.4): 3.8481607
• Log P: 3.8526056
• 摩尔折射率: 103.7487 cm^3
• 极化性: 39.94885 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.53
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5