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

• ChemBase编号: 652444
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(nnn(c1)C1CCN(c2nccnc2)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)c1nccnc1)NC1CCCC1
• InChI: InChI=1S/C17H23N7O/c25-17(20-13-3-1-2-4-13)15-12-24(22-21-15)14-5-9-23(10-6-14)16-11-18-7-8-19-16/h7-8,11-14H,1-6,9-10H2,(H,20,25)
• InChIKey: NCRRXKHMVXYVHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836162
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.91202414
• LogD (pH = 7.4): 0.9121221
• Log P: 0.91213757
• 摩尔折射率: 105.284 cm^3
• 极化性: 34.968815 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.25
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4