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

• ChemBase编号: 692249
• 分子式: C12H18N8O2
• 平均质量: 306.32372
• 单一同位素质量: 306.15527186
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCCCc1nnn[nH]1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCCCc1nnn[nH]1
• InChI: InChI=1S/C12H18N8O2/c21-12(13-5-1-4-11-15-17-18-16-11)10-8-20(19-14-10)7-9-3-2-6-22-9/h8-9H,1-7H2,(H,13,21)(H,15,16,17,18)
• InChIKey: JMJNTXJUXPBYTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(oxolan-2-ylmethyl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(tetrahydro-2-furanylmethyl)-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: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5077081
• LogD (pH = 7.4): -2.1149144
• Log P: -0.5219109
• 摩尔折射率: 90.8308 cm^3
• 极化性: 28.56932 Å^3
• 极化表面积: 123.5 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: 7
• 质子供体: 2
• Log P: -2.34
• LOG S: -0.75
• 极化表面积: 123.5 Å^2
• 可自由旋转的化学键: 7