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

• ChemBase编号: 422143
• 分子式: C16H19FN4O3
• 平均质量: 334.3454632
• 单一同位素质量: 334.14411871
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC(C(=O)NC)CC
• Canonical SMILES: CCC(C(=O)NC)NC(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C16H19FN4O3/c1-3-13(15(22)18-2)19-16(23)14-8-11(20-21-14)9-24-12-6-4-5-10(17)7-12/h4-8,13H,3,9H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: MCQDNMBYKHNDIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(3-fluorophenoxymethyl)-1H-pyrazol-3-yl]formamido}-N-methylbutanamide
• IUPAC传统名: 2-{[5-(3-fluorophenoxymethyl)-1H-pyrazol-3-yl]formamido}-N-methylbutanamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-{1-[(methylamino)carbonyl]propyl}-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.100192
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3529972
• LogD (pH = 7.4): 1.3447403
• Log P: 1.3531048
• 摩尔折射率: 86.3396 cm^3
• 极化性: 32.273937 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: 0.17
• LOG S: -3.09
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7