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

• ChemBase编号: 446639
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C20H25N7O2/c28-20(19-15-27(24-23-19)9-8-25-10-12-29-13-11-25)22-18(14-26-7-6-21-16-26)17-4-2-1-3-5-17/h1-7,15-16,18H,8-14H2,(H,22,28)
• InChIKey: LSDGASIFMCDRGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.796325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.50308734
• LogD (pH = 7.4): 0.8642566
• Log P: 0.9717079
• 摩尔折射率: 120.2384 cm^3
• 极化性: 41.270515 Å^3
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.69
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 8