3-amino-N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 679829
• 分子式: C14H20N6O3
• 平均质量: 320.347
• 单一同位素质量: 320.15968853
• SMILES: n1c([nH]nc1N)C(=O)NCCC1OCCN(Cc2occc2)C1
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)NCCC1OCCN(C1)Cc1ccco1
• InChI: InChI=1S/C14H20N6O3/c15-14-17-12(18-19-14)13(21)16-4-3-11-9-20(5-7-23-11)8-10-2-1-6-22-10/h1-2,6,11H,3-5,7-9H2,(H,16,21)(H3,15,17,18,19)
• InChIKey: UURXJDAURPPIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-amino-N-{2-[4-(furan-2-ylmethyl)morpholin-2-yl]ethyl}-2H-1,2,4-triazole-3-carboxamide
• 别名: 3-amino-N-{2-[4-(2-furylmethyl)morpholin-2-yl]ethyl}-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.983497
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4996709
• LogD (pH = 7.4): -0.56268483
• Log P: -0.5807257
• 摩尔折射率: 85.6509 cm^3
• 极化性: 31.186018 Å^3
• 极化表面积: 122.3 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: 3
• Log P: -1.01
• LOG S: -1.98
• 极化表面积: 122.3 Å^2
• 可自由旋转的化学键: 6