5-(3-fluorophenoxymethyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 608284
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C21H27FN4O3/c22-16-4-3-5-18(12-16)29-14-17-13-19(25-24-17)20(27)23-15-21(6-1-2-7-21)26-8-10-28-11-9-26/h3-5,12-13H,1-2,6-11,14-15H2,(H,23,27)(H,24,25)
• InChIKey: DVKYEZNYWIAASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.112703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0890613
• LogD (pH = 7.4): 2.3335276
• Log P: 2.4457161
• 摩尔折射率: 107.9146 cm^3
• 极化性: 40.975117 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.57
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7