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

• ChemBase编号: 457157
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1nnn(c1)CCN1CCOCC1
• InChI: InChI=1S/C17H24N6O2/c1-2-15(14-3-5-18-6-4-14)19-17(24)16-13-23(21-20-16)8-7-22-9-11-25-12-10-22/h3-6,13,15H,2,7-12H2,1H3,(H,19,24)
• InChIKey: ZMFVADVMMCDIHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.780527
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3254905
• LogD (pH = 7.4): 0.6841294
• Log P: 0.7264389
• 摩尔折射率: 105.4136 cm^3
• 极化性: 35.810158 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.15
• LOG S: -1.79
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6