N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 530696
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C20H22N6O2/c27-20(18-15-26(24-23-18)16-6-2-1-3-7-16)22-14-19(17-8-4-5-9-21-17)25-10-12-28-13-11-25/h1-9,15,19H,10-14H2,(H,22,27)
• InChIKey: NIIVADXRTQWFMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.613634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6851703
• LogD (pH = 7.4): 1.7379868
• Log P: 1.738728
• 摩尔折射率: 105.1522 cm^3
• 极化性: 40.60415 Å^3
• 极化表面积: 85.17 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: 6
• 质子供体: 1
• Log P: -0.42
• LOG S: -1.61
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6