1-cycloheptyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 550064
• 分子式: C14H22N8O
• 平均质量: 318.37748
• 单一同位素质量: 318.19165736
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)NCCCc1nnn[nH]1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)NCCCc1nnn[nH]1
• InChI: InChI=1S/C14H22N8O/c23-14(15-9-5-8-13-17-19-20-18-13)12-10-22(21-16-12)11-6-3-1-2-4-7-11/h10-11H,1-9H2,(H,15,23)(H,17,18,19,20)
• InChIKey: DKKLGJDDEICDRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cycloheptyl-N-[3-(1H-tetrazol-5-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 4.4443083
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.31754205
• LogD (pH = 7.4): -0.28966436
• Log P: 1.3033392
• 摩尔折射率: 98.1913 cm^3
• 极化性: 31.466595 Å^3
• 极化表面积: 114.27 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: 0.28
• LOG S: -3.07
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 6