N-[(2S,4R,6R)-2-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-6-(3,5-difluorophenyl)oxan-4-yl]acetamide

• ChemBase编号: 410351
• 分子式: C20H23F2N3O2
• 平均质量: 375.4123264
• 单一同位素质量: 375.17583343
• SMILES: c1(c(n(nc1)C)C1CC1)[C@H]1O[C@@H](c2cc(cc(c2)F)F)C[C@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cnn(c1C1CC1)C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C20H23F2N3O2/c1-11(26)24-16-8-18(13-5-14(21)7-15(22)6-13)27-19(9-16)17-10-23-25(2)20(17)12-3-4-12/h5-7,10,12,16,18-19H,3-4,8-9H2,1-2H3,(H,24,26)/t16-,18-,19+/m1/s1
• InChIKey: AUZXNNBCFSCORN-QRQLOZEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6R)-2-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-6-(3,5-difluorophenyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6R)-2-(5-cyclopropyl-1-methylpyrazol-4-yl)-6-(3,5-difluorophenyl)oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6R*)-2-(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)-6-(3,5-difluorophenyl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.178289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0595086
• LogD (pH = 7.4): 2.0596468
• Log P: 2.0596488
• 摩尔折射率: 108.083 cm^3
• 极化性: 36.67286 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.56
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4