N-cyclopropyl-2-{[5-(3-fluorophenoxymethyl)-1H-pyrazol-3-yl]formamido}acetamide

• ChemBase编号: 628651
• 分子式: C16H17FN4O3
• 平均质量: 332.3295832
• 单一同位素质量: 332.12846864
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CNC(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C16H17FN4O3/c17-10-2-1-3-13(6-10)24-9-12-7-14(21-20-12)16(23)18-8-15(22)19-11-4-5-11/h1-3,6-7,11H,4-5,8-9H2,(H,18,23)(H,19,22)(H,20,21)
• InChIKey: RPWYFHNXQDMZDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{[5-(3-fluorophenoxymethyl)-1H-pyrazol-3-yl]formamido}acetamide
• IUPAC传统名: N-cyclopropyl-2-{[5-(3-fluorophenoxymethyl)-1H-pyrazol-3-yl]formamido}acetamide
• 别名: N-[2-(cyclopropylamino)-2-oxoethyl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.104075
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.727276
• LogD (pH = 7.4): 0.7190919
• Log P: 0.7273827
• 摩尔折射率: 84.5329 cm^3
• 极化性: 31.565914 Å^3
• 极化表面积: 96.11 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: 3
• Log P: -0.34
• LOG S: -2.64
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7