N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 712575
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H22FN3O2/c23-18-8-4-7-17(13-18)22(9-11-28-12-10-22)15-24-21(27)19-14-25-26-20(19)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,24,27)(H,25,26)
• InChIKey: FQMOVNVGRCFHBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-phenyl-1H-pyrazole-4-carboxamide
• 别名: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-3-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.946939
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.461073
• LogD (pH = 7.4): 3.4598935
• Log P: 3.4611154
• 摩尔折射率: 106.4877 cm^3
• 极化性: 41.17688 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.71
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5