N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(morpholin-4-yl)benzamide

• ChemBase编号: 682050
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1c(N2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H22N4O2/c1-12-15(13(2)20-19-12)11-18-17(22)14-5-3-4-6-16(14)21-7-9-23-10-8-21/h3-6H,7-11H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: NSFATYKNVBYOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(morpholin-4-yl)benzamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(morpholin-4-yl)benzamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-morpholin-4-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.807126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2938668
• LogD (pH = 7.4): 1.2966585
• Log P: 1.2966942
• 摩尔折射率: 91.5774 cm^3
• 极化性: 33.405342 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 0.92
• LOG S: -2.28
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4