N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]morpholine-2-carboxamide

• ChemBase编号: 779936
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: C(=O)(C1OCCNC1)N(CCCc1cn(nc1)C)C
• Canonical SMILES: O=C(N(CCCc1cnn(c1)C)C)C1CNCCO1
• InChI: InChI=1S/C13H22N4O2/c1-16(13(18)12-9-14-5-7-19-12)6-3-4-11-8-15-17(2)10-11/h8,10,12,14H,3-7,9H2,1-2H3
• InChIKey: OMASIMPMIXUPFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]morpholine-2-carboxamide
• IUPAC传统名: N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]morpholine-2-carboxamide
• 别名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 18.021326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3889112
• LogD (pH = 7.4): -0.6924141
• Log P: -0.19546677
• 摩尔折射率: 84.0854 cm^3
• 极化性: 28.187796 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: -1.26
• LOG S: -1.38
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5