N-[1-(4-{[(2,3-difluorophenyl)methyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]oxane-4-carboxamide

• ChemBase编号: 428996
• 分子式: C23H22F2N4O3
• 平均质量: 440.4425864
• 单一同位素质量: 440.16599702
• SMILES: n1(ncc(c1)NC(=O)C1CCOCC1)c1ccc(C(=O)NCc2c(c(F)ccc2)F)cc1
• Canonical SMILES: O=C(C1CCOCC1)Nc1cnn(c1)c1ccc(cc1)C(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C23H22F2N4O3/c24-20-3-1-2-17(21(20)25)12-26-22(30)15-4-6-19(7-5-15)29-14-18(13-27-29)28-23(31)16-8-10-32-11-9-16/h1-7,13-14,16H,8-12H2,(H,26,30)(H,28,31)
• InChIKey: OMLMJNMBXWYHQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-{[(2,3-difluorophenyl)methyl]carbamoyl}phenyl)-1H-pyrazol-4-yl]oxane-4-carboxamide
• IUPAC传统名: N-[1-(4-{[(2,3-difluorophenyl)methyl]carbamoyl}phenyl)pyrazol-4-yl]oxane-4-carboxamide
• 别名: N-[1-(4-{[(2,3-difluorobenzyl)amino]carbonyl}phenyl)-1H-pyrazol-4-yl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.694724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8019645
• LogD (pH = 7.4): 2.8019528
• Log P: 2.8019738
• 摩尔折射率: 117.0539 cm^3
• 极化性: 43.27533 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.41
• LOG S: -7.33
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6