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

• ChemBase编号: 736154
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(n(ncc1)C)C(NC(=O)c1c(N2CCOCC2)cccc1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c1-21-17(7-8-19-21)15(13-24-2)20-18(23)14-5-3-4-6-16(14)22-9-11-25-12-10-22/h3-8,15H,9-13H2,1-2H3,(H,20,23)
• InChIKey: FHPDHIXNYPIZEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.346253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0221305
• LogD (pH = 7.4): 1.0222301
• Log P: 1.0222315
• 摩尔折射率: 107.6434 cm^3
• 极化性: 36.03204 Å^3
• 极化表面积: 68.62 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: 0.7
• LOG S: -2.31
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6