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

• ChemBase编号: 826757
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H27N7O/c29-21(20-17-27(25-24-20)14-13-26-11-5-2-6-12-26)22-10-9-18-15-23-28(16-18)19-7-3-1-4-8-19/h1,3-4,7-8,15-17H,2,5-6,9-14H2,(H,22,29)
• InChIKey: FWMDDVLUKJXMNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.726218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49571073
• LogD (pH = 7.4): 1.2384613
• Log P: 2.4483602
• 摩尔折射率: 124.8119 cm^3
• 极化性: 43.063404 Å^3
• 极化表面积: 80.87 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: 7
• 质子供体: 1
• Log P: 1.98
• LOG S: -5.14
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 8