(2R)-2-amino-N-{1-[(3-fluorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}propanamide

• ChemBase编号: 577802
• 分子式: C14H17FN4O
• 平均质量: 276.3093832
• 单一同位素质量: 276.1386394
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)[C@H](N)C
• Canonical SMILES: O=C([C@H](N)C)Nc1c(C)cnn1Cc1cccc(c1)F
• InChI: InChI=1S/C14H17FN4O/c1-9-7-17-19(13(9)18-14(20)10(2)16)8-11-4-3-5-12(15)6-11/h3-7,10H,8,16H2,1-2H3,(H,18,20)/t10-/m1/s1
• InChIKey: JWTRCYCEQUKQEG-SNVBAGLBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.611122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.79964995
• LogD (pH = 7.4): 0.86935663
• Log P: 1.7533381
• 摩尔折射率: 86.8015 cm^3
• 极化性: 28.185617 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.61
• LOG S: -1.74
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4