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

• ChemBase编号: 590133
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c1(nnn(c1)C1CCN(c2nc3c(nc2)cccc3)CC1)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)c1cnc2c(n1)cccc2)NC1CCCC1
• InChI: InChI=1S/C21H25N7O/c29-21(23-15-5-1-2-6-15)19-14-28(26-25-19)16-9-11-27(12-10-16)20-13-22-17-7-3-4-8-18(17)24-20/h3-4,7-8,13-16H,1-2,5-6,9-12H2,(H,23,29)
• InChIKey: FOAWIIKIGDCPEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-1-[1-(quinoxalin-2-yl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclopentyl-1-[1-(quinoxalin-2-yl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclopentyl-1-(1-quinoxalin-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): 2.6724248
• LogD (pH = 7.4): 2.6732898
• Log P: 2.673315
• 摩尔折射率: 120.9902 cm^3
• 极化性: 42.435562 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: 0.72
• LOG S: -2.67
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4