(2R)-2-{[5-(2-fluorophenoxymethyl)-1H-pyrazol-3-yl]formamido}-4-methylpentanamide

• ChemBase编号: 395753
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N[C@@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@H](C(=O)N)NC(=O)c1n[nH]c(c1)COc1ccccc1F)C
• InChI: InChI=1S/C17H21FN4O3/c1-10(2)7-13(16(19)23)20-17(24)14-8-11(21-22-14)9-25-15-6-4-3-5-12(15)18/h3-6,8,10,13H,7,9H2,1-2H3,(H2,19,23)(H,20,24)(H,21,22)/t13-/m1/s1
• InChIKey: KDVJLKPNYLAUPH-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[5-(2-fluorophenoxymethyl)-1H-pyrazol-3-yl]formamido}-4-methylpentanamide
• IUPAC传统名: (2R)-2-{[5-(2-fluorophenoxymethyl)-1H-pyrazol-3-yl]formamido}-4-methylpentanamide
• 别名: N-[(1R)-1-(aminocarbonyl)-3-methylbutyl]-5-[(2-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.100132
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8609089
• LogD (pH = 7.4): 1.8526509
• Log P: 1.8610165
• 摩尔折射率: 90.5925 cm^3
• 极化性: 34.10039 Å^3
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.04
• LOG S: -2.63
• 极化表面积: 110.1 Å^2
• 可自由旋转的化学键: 8