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

• ChemBase编号: 857184
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCN2CCOCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C19H26N4O2/c1-15-13-16(2)23(21-15)14-17-3-5-18(6-4-17)19(24)20-7-8-22-9-11-25-12-10-22/h3-6,13H,7-12,14H2,1-2H3,(H,20,24)
• InChIKey: QXROAQWBMHCFNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.043786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6737574
• LogD (pH = 7.4): 1.3121208
• Log P: 1.3309709
• 摩尔折射率: 110.3839 cm^3
• 极化性: 37.38542 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: 0.56
• LOG S: -2.17
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6