N-[3-(hydroxymethyl)-2-methylphenyl]-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}benzamide

• ChemBase编号: 836192
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(C2CN(C2)Cc2ccc(C(=O)Nc3c(c(CO)ccc3)C)cc2)nccc1
• Canonical SMILES: OCc1cccc(c1C)NC(=O)c1ccc(cc1)CN1CC(C1)n1cccn1
• InChI: InChI=1S/C22H24N4O2/c1-16-19(15-27)4-2-5-21(16)24-22(28)18-8-6-17(7-9-18)12-25-13-20(14-25)26-11-3-10-23-26/h2-11,20,27H,12-15H2,1H3,(H,24,28)
• InChIKey: QSPPSWWDMLMSPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(hydroxymethyl)-2-methylphenyl]-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}benzamide
• IUPAC传统名: N-[3-(hydroxymethyl)-2-methylphenyl]-4-{[3-(pyrazol-1-yl)azetidin-1-yl]methyl}benzamide
• 别名: N-[3-(hydroxymethyl)-2-methylphenyl]-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.015481
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7049848
• LogD (pH = 7.4): 2.8013484
• Log P: 2.8704221
• 摩尔折射率: 122.6849 cm^3
• 极化性: 41.63734 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.1
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6