3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)-N-methylbutanamide

• ChemBase编号: 445615
• 分子式: C16H21FN4O
• 平均质量: 304.3625432
• 单一同位素质量: 304.16993953
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C(CC(=O)NC)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1c[nH]nc1c1ccc(cc1)F)C)C
• InChI: InChI=1S/C16H21FN4O/c1-11(8-15(22)18-2)21(3)10-13-9-19-20-16(13)12-4-6-14(17)7-5-12/h4-7,9,11H,8,10H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: XUMQXTZNGHXTII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.480157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3162708
• LogD (pH = 7.4): 0.21417905
• Log P: 1.9429088
• 摩尔折射率: 85.1904 cm^3
• 极化性: 33.351612 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: 1.82
• LOG S: -2.97
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6