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

• ChemBase编号: 338183
• 分子式: C18H32N6O3
• 平均质量: 380.48508
• 单一同位素质量: 380.25358891
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCCCCCN1CCOCC1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCCCCCN1CCOCC1)CC
• InChI: InChI=1S/C18H32N6O3/c1-3-23(4-2)17(25)15-24-14-16(20-21-24)18(26)19-8-6-5-7-9-22-10-12-27-13-11-22/h14H,3-13,15H2,1-2H3,(H,19,26)
• InChIKey: DFNHQFZEQLWDHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.714919
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0690775
• LogD (pH = 7.4): -0.35733876
• Log P: 0.1344406
• 摩尔折射率: 115.3235 cm^3
• 极化性: 39.481583 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.99
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 9