N-{[4-(morpholin-4-yl)phenyl]methyl}-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 508889
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCc1ccc(N2CCOCC2)cc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C22H25N5O2/c28-22(21-17-27(25-24-21)11-10-18-4-2-1-3-5-18)23-16-19-6-8-20(9-7-19)26-12-14-29-15-13-26/h1-9,17H,10-16H2,(H,23,28)
• InChIKey: JSCRFAPPQNGXFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(morpholin-4-yl)phenyl]methyl}-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[4-(morpholin-4-yl)phenyl]methyl}-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[4-(4-morpholinyl)benzyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.762036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1075218
• LogD (pH = 7.4): 3.1075306
• Log P: 3.1075475
• 摩尔折射率: 124.4048 cm^3
• 极化性: 42.12724 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.54
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7