N-[(4-phenylmorpholin-2-yl)methyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 705221
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(C(=O)NCC2CN(c3ccccc3)CCO2)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCC1OCCN(C1)c1ccccc1
• InChI: InChI=1S/C14H17N5O2/c20-14(13-9-16-18-17-13)15-8-12-10-19(6-7-21-12)11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2,(H,15,20)(H,16,17,18)
• InChIKey: ZXBMAXSQTDVESX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenylmorpholin-2-yl)methyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[(4-phenylmorpholin-2-yl)methyl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[(4-phenyl-2-morpholinyl)methyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.159968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.55824816
• LogD (pH = 7.4): -0.468651
• Log P: 0.6419028
• 摩尔折射率: 79.2173 cm^3
• 极化性: 29.052183 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.69
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4