N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 371174
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: n1(ncc(c1)CN(C(=O)C1(N2CCCC2)CCCC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)C1(CCCC1)N1CCCC1)C
• InChI: InChI=1S/C21H27FN4O/c1-24(20(27)21(10-2-3-11-21)25-12-4-5-13-25)15-17-14-23-26(16-17)19-8-6-18(22)7-9-19/h6-9,14,16H,2-5,10-13,15H2,1H3
• InChIKey: KUORCMBZZJISJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyl-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1-(1-pyrrolidinyl)cyclopentanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.09026553
• LogD (pH = 7.4): 1.7182795
• Log P: 3.2502024
• 摩尔折射率: 104.873 cm^3
• 极化性: 40.42686 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.69
• LOG S: -4.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5