3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-N-(1-propyl-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 412205
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(NC(=O)c2cc(CN3C[C@@H](O[C@@H](C3)C)C)ccc2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1NC(=O)c1cccc(c1)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H28N4O2/c1-4-10-24-19(8-9-21-24)22-20(25)18-7-5-6-17(11-18)14-23-12-15(2)26-16(3)13-23/h5-9,11,15-16H,4,10,12-14H2,1-3H3,(H,22,25)/t15-,16+
• InChIKey: FIEABFZKKOYIRF-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-N-(1-propyl-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-N-(2-propylpyrazol-3-yl)benzamide
• 别名: 3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-N-(1-propyl-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.972883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8031701
• LogD (pH = 7.4): 2.9404342
• Log P: 3.0176585
• 摩尔折射率: 115.4756 cm^3
• 极化性: 39.56574 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.25
• LOG S: -3.72
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6