N-[(5-methylpyrazin-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 827933
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C15H21N7O/c1-11-5-18-13(7-17-11)8-19-15(23)14-10-22(21-20-14)9-12-3-2-4-16-6-12/h5,7,10,12,16H,2-4,6,8-9H2,1H3,(H,19,23)
• InChIKey: HHNUHZFAPGEUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.567295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.102714
• LogD (pH = 7.4): -3.630495
• Log P: -1.0500351
• 摩尔折射率: 96.1652 cm^3
• 极化性: 32.31696 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.04
• LOG S: -1.92
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5