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

• ChemBase编号: 546432
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCCCC1)Cc1cnccn1
• InChI: InChI=1S/C17H25N7O/c1-14(11-15-12-18-5-6-19-15)20-17(25)16-13-24(22-21-16)10-9-23-7-3-2-4-8-23/h5-6,12-14H,2-4,7-11H2,1H3,(H,20,25)
• InChIKey: XSOWGIMZQFKKBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperidin-1-yl)ethyl]-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(piperidin-1-yl)ethyl]-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-[1-methyl-2-(2-pyrazinyl)ethyl]-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.839761
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5702825
• LogD (pH = 7.4): -0.83609533
• Log P: 0.3735953
• 摩尔折射率: 105.9774 cm^3
• 极化性: 36.060886 Å^3
• 极化表面积: 88.83 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: 7
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.57
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 7