N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}morpholine-2-carboxamide

• ChemBase编号: 440965
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: n1c(n[nH]c1CCNC(=O)C1OCCNC1)c1cnccc1
• Canonical SMILES: O=C(C1CNCCO1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C14H18N6O2/c21-14(11-9-16-6-7-22-11)17-5-3-12-18-13(20-19-12)10-2-1-4-15-8-10/h1-2,4,8,11,16H,3,5-7,9H2,(H,17,21)(H,18,19,20)
• InChIKey: ARCBIVSVWPVQCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}morpholine-2-carboxamide
• IUPAC传统名: N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}morpholine-2-carboxamide
• 别名: N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.177776
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7180629
• LogD (pH = 7.4): -1.1006374
• Log P: -0.9892836
• 摩尔折射率: 91.0714 cm^3
• 极化性: 31.248026 Å^3
• 极化表面积: 104.82 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: 6
• 质子供体: 3
• Log P: -1.41
• LOG S: -1.51
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 5