4-[5-(2,4-difluorophenoxymethyl)-1H-pyrazole-3-carbonyl]morpholine-2-carboxamide

• ChemBase编号: 793453
• 分子式: C16H16F2N4O4
• 平均质量: 366.3194464
• 单一同位素质量: 366.11396145
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)F)F)C(=O)N1CC(C(=O)N)OCC1
• Canonical SMILES: NC(=O)C1OCCN(C1)C(=O)c1n[nH]c(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C16H16F2N4O4/c17-9-1-2-13(11(18)5-9)26-8-10-6-12(21-20-10)16(24)22-3-4-25-14(7-22)15(19)23/h1-2,5-6,14H,3-4,7-8H2,(H2,19,23)(H,20,21)
• InChIKey: JFMKGLREKQCCDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,4-difluorophenoxymethyl)-1H-pyrazole-3-carbonyl]morpholine-2-carboxamide
• IUPAC传统名: 4-[5-(2,4-difluorophenoxymethyl)-1H-pyrazole-3-carbonyl]morpholine-2-carboxamide
• 别名: 4-({5-[(2,4-difluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.078383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39796352
• LogD (pH = 7.4): 0.3970884
• Log P: 0.39797595
• 摩尔折射率: 86.3579 cm^3
• 极化性: 32.12257 Å^3
• 极化表面积: 110.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.71
• LOG S: -1.72
• 极化表面积: 110.54 Å^2
• 可自由旋转的化学键: 5