N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 842753
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: c1(C(=O)NCC(N2CCOCC2)c2cnccc2)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C14H18N6O2/c21-14(12-9-17-19-18-12)16-10-13(11-2-1-3-15-8-11)20-4-6-22-7-5-20/h1-3,8-9,13H,4-7,10H2,(H,16,21)(H,17,18,19)
• InChIKey: MBDNJBJGASHWEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4-morpholinyl)-2-(3-pyridinyl)ethyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.2155385
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0335063
• LogD (pH = 7.4): -1.8555026
• Log P: -1.0398641
• 摩尔折射率: 81.1745 cm^3
• 极化性: 30.387852 Å^3
• 极化表面积: 96.03 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: 2
• Log P: -1.99
• LOG S: 0.28
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 5