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

• ChemBase编号: 314440
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C20H28N6O2/c27-20(18-15-26(24-23-18)17-6-2-1-3-7-17)22-14-19(16-5-4-8-21-13-16)25-9-11-28-12-10-25/h4-5,8,13,15,17,19H,1-3,6-7,9-12,14H2,(H,22,27)
• InChIKey: SKOKSQAQJSJPNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7006855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.442116
• LogD (pH = 7.4): 1.643089
• Log P: 1.6463791
• 摩尔折射率: 117.1552 cm^3
• 极化性: 40.596832 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: 7
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.02
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6