(2R)-2-cyclohexyl-2-hydroxy-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 556768
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(N(Cc1ccc(n2nccc2)cc1)C)[C@@H](C1CCCCC1)O
• Canonical SMILES: O=C([C@@H](C1CCCCC1)O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C19H25N3O2/c1-21(19(24)18(23)16-6-3-2-4-7-16)14-15-8-10-17(11-9-15)22-13-5-12-20-22/h5,8-13,16,18,23H,2-4,6-7,14H2,1H3/t18-/m1/s1
• InChIKey: FANGYPIRDGWUPD-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-cyclohexyl-2-hydroxy-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: (2R)-2-cyclohexyl-2-hydroxy-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: (2R)-2-cyclohexyl-2-hydroxy-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.929437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7362897
• LogD (pH = 7.4): 2.736345
• Log P: 2.736347
• 摩尔折射率: 94.4261 cm^3
• 极化性: 36.91578 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.68
• LOG S: -3.88
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5