N-cyclopentyl-2-({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)propanamide

• ChemBase编号: 468226
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(C(=O)NC1CCCC1)C)C
• Canonical SMILES: CC(C(=O)NC1CCCC1)N(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C19H25FN4O/c1-13(19(25)22-17-5-3-4-6-17)24(2)12-15-11-21-23-18(15)14-7-9-16(20)10-8-14/h7-11,13,17H,3-6,12H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: GTPSFMVAHLRMEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)propanamide
• IUPAC传统名: N-cyclopentyl-2-({[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}(methyl)amino)propanamide
• 别名: N-cyclopentyl-2-[{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 11.593853
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.999344
• LogD (pH = 7.4): 2.5155818
• Log P: 2.7469378
• 摩尔折射率: 97.2288 cm^3
• 极化性: 38.141075 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.31
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6