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

• ChemBase编号: 397299
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCCCCN1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCCCCCN1CCOCC1
• InChI: InChI=1S/C20H29N5O2/c26-20(21-10-5-2-6-11-24-13-15-27-16-14-24)19-17-25(23-22-19)12-9-18-7-3-1-4-8-18/h1,3-4,7-8,17H,2,5-6,9-16H2,(H,21,26)
• InChIKey: HCGDOZLKHDKRTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.732044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11204806
• LogD (pH = 7.4): 1.8237875
• Log P: 2.3155663
• 摩尔折射率: 117.4937 cm^3
• 极化性: 40.292255 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.83
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 10