1-(2-phenylethyl)-N-[3-(1H-pyrazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 335503
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCCn1nccc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCCCn1cccn1
• InChI: InChI=1S/C17H20N6O/c24-17(18-9-4-11-22-12-5-10-19-22)16-14-23(21-20-16)13-8-15-6-2-1-3-7-15/h1-3,5-7,10,12,14H,4,8-9,11,13H2,(H,18,24)
• InChIKey: NNVLGTNQEZQPKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.731217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7829353
• LogD (pH = 7.4): 1.7830521
• Log P: 1.7830718
• 摩尔折射率: 114.1469 cm^3
• 极化性: 34.16168 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -5.0
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8