N-methyl-2-(morpholin-4-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 781959
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N(CCn1nccc1)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N(CCn1cccn1)C
• InChI: InChI=1S/C17H23N5O2/c1-20(8-9-22-7-3-6-19-22)17(23)16(15-4-2-5-18-14-15)21-10-12-24-13-11-21/h2-7,14,16H,8-13H2,1H3
• InChIKey: VDQOCNIRCHWHOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(morpholin-4-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-methyl-2-(morpholin-4-yl)-N-[2-(pyrazol-1-yl)ethyl]-2-(pyridin-3-yl)acetamide
• 别名: N-methyl-2-morpholin-4-yl-N-[2-(1H-pyrazol-1-yl)ethyl]-2-pyridin-3-ylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.114802435
• LogD (pH = 7.4): 0.036105845
• Log P: 0.03839975
• 摩尔折射率: 101.9562 cm^3
• 极化性: 35.10949 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: -0.41
• LOG S: -1.26
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6