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

• ChemBase编号: 322003
• 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(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C20H25N7O2/c28-20(19-16-27(24-23-19)10-9-25-11-13-29-14-12-25)22-18(15-26-8-4-7-21-26)17-5-2-1-3-6-17/h1-8,16,18H,9-15H2,(H,22,28)
• InChIKey: KWXJXSWSANEZBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.795511
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.35059038
• LogD (pH = 7.4): 1.2536557
• Log P: 1.294362
• 摩尔折射率: 131.2903 cm^3
• 极化性: 41.26479 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: 0.86
• LOG S: -2.72
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 8