N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 684601
• 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(Cc1n[nH]c(c1)C)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C17H23N5O2/c1-13-10-15(20-19-13)12-21(2)17(23)16(14-4-3-5-18-11-14)22-6-8-24-9-7-22/h3-5,10-11,16H,6-9,12H2,1-2H3,(H,19,20)
• InChIKey: MPJJBOIUSGBGJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.482913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.0067937765
• LogD (pH = 7.4): 0.11691671
• Log P: 0.11850914
• 摩尔折射率: 91.8913 cm^3
• 极化性: 35.029655 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -0.9
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 5