1-[(4-methoxyphenyl)methyl]-N-methyl-N-[4-(morpholin-4-yl)butyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 452023
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N(CCCCN1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N(CCCCN1CCOCC1)C
• InChI: InChI=1S/C20H29N5O3/c1-23(9-3-4-10-24-11-13-28-14-12-24)20(26)19-16-25(22-21-19)15-17-5-7-18(27-2)8-6-17/h5-8,16H,3-4,9-15H2,1-2H3
• InChIKey: IDPQDBMRTQTSHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-N-methyl-N-[4-(morpholin-4-yl)butyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-N-methyl-N-[4-(morpholin-4-yl)butyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-methoxybenzyl)-N-methyl-N-[4-(4-morpholinyl)butyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.17680748
• LogD (pH = 7.4): 1.3820037
• Log P: 1.6483411
• 摩尔折射率: 119.4976 cm^3
• 极化性: 41.05849 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 0.61
• LOG S: -1.05
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 8