3-{1-[5-(3-fluorophenoxymethyl)-1H-pyrazol-3-yl]-N-methylformamido}propanamide

• ChemBase编号: 442842
• 分子式: C15H17FN4O3
• 平均质量: 320.3188832
• 单一同位素质量: 320.12846864
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N(CCC(=O)N)C
• Canonical SMILES: NC(=O)CCN(C(=O)c1n[nH]c(c1)COc1cccc(c1)F)C
• InChI: InChI=1S/C15H17FN4O3/c1-20(6-5-14(17)21)15(22)13-8-11(18-19-13)9-23-12-4-2-3-10(16)7-12/h2-4,7-8H,5-6,9H2,1H3,(H2,17,21)(H,18,19)
• InChIKey: SFLNCIUUQYOIJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(3-fluorophenoxymethyl)-1H-pyrazol-3-yl]-N-methylformamido}propanamide
• IUPAC传统名: 3-{1-[5-(3-fluorophenoxymethyl)-1H-pyrazol-3-yl]-N-methylformamido}propanamide
• 别名: N-(3-amino-3-oxopropyl)-5-[(3-fluorophenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.087976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4988187
• LogD (pH = 7.4): 0.4979627
• Log P: 0.4988309
• 摩尔折射率: 82.0211 cm^3
• 极化性: 30.44977 Å^3
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.14
• LOG S: -1.87
• 极化表面积: 101.31 Å^2
• 可自由旋转的化学键: 7