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

• ChemBase编号: 344129
• 分子式: C19H26ClN5O2
• 平均质量: 391.89504
• 单一同位素质量: 391.17750278
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCCCCN1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCCCCN1CCOCC1
• InChI: InChI=1S/C19H26ClN5O2/c20-17-7-3-2-6-16(17)14-25-15-18(22-23-25)19(26)21-8-4-1-5-9-24-10-12-27-13-11-24/h2-3,6-7,15H,1,4-5,8-14H2,(H,21,26)
• InChIKey: DXXLRZHIRQFXHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42743158
• LogD (pH = 7.4): 2.1391706
• Log P: 2.6309497
• 摩尔折射率: 117.5435 cm^3
• 极化性: 40.42454 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.54
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 9