N-{[1-(hydroxymethyl)cyclopentyl]methyl}-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 501331
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)CNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H28N6O2/c23-13-16(3-1-2-4-16)12-18-15(24)14-11-22(20-19-14)10-9-21-7-5-17-6-8-21/h11,17,23H,1-10,12-13H2,(H,18,24)
• InChIKey: GKSOWDMHKJTSOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-{[1-(hydroxymethyl)cyclopentyl]methyl}-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7230835
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.416619
• LogD (pH = 7.4): -2.0941086
• Log P: -0.26994282
• 摩尔折射率: 103.0128 cm^3
• 极化性: 35.21643 Å^3
• 极化表面积: 95.31 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: 6
• 质子供体: 3
• Log P: -0.97
• LOG S: -2.13
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 7