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

• ChemBase编号: 748679
• 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)NCCc1nccnc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCc1cnccn1
• InChI: InChI=1S/C15H21N7O/c23-15(19-5-3-13-9-17-6-7-18-13)14-11-22(21-20-14)10-12-2-1-4-16-8-12/h6-7,9,11-12,16H,1-5,8,10H2,(H,19,23)
• InChIKey: ISIUAAAFNLCJEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.744136
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.99708
• LogD (pH = 7.4): -3.5253575
• Log P: -0.91479725
• 摩尔折射率: 96.2731 cm^3
• 极化性: 32.391922 Å^3
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.41
• LOG S: -1.61
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6