N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}morpholine-2-carboxamide

• ChemBase编号: 433951
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c1(n[nH]c(c1)CN(C(=O)C1OCCNC1)C)c1sccc1
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)c1cccs1)C)C1CNCCO1
• InChI: InChI=1S/C14H18N4O2S/c1-18(14(19)12-8-15-4-5-20-12)9-10-7-11(17-16-10)13-3-2-6-21-13/h2-3,6-7,12,15H,4-5,8-9H2,1H3,(H,16,17)
• InChIKey: YLOZMULXKQNEQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}morpholine-2-carboxamide
• IUPAC传统名: N-methyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}morpholine-2-carboxamide
• 别名: N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-2-morpholinecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -1.5155078
• LogD (pH = 7.4): 0.18090968
• Log P: 0.67785215
• 摩尔折射率: 81.045 cm^3
• 极化性: 32.34612 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.684323
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• Log P: -0.17
• LOG S: -2.6
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2