2-[3-(pyridin-4-yl)-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 561147
• 分子式: C15H16N8O2
• 平均质量: 340.33994
• 单一同位素质量: 340.13962179
• SMILES: c1(nc(nn1CC(=O)O)c1ccncc1)C1c2n(nnn2)CCCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1C1CCCCn2c1nnn2)c1ccncc1
• InChI: InChI=1S/C15H16N8O2/c24-12(25)9-23-14(17-13(19-23)10-4-6-16-7-5-10)11-3-1-2-8-22-15(11)18-20-21-22/h4-7,11H,1-3,8-9H2,(H,24,25)
• InChIKey: XRKRTWRMHNIDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridin-4-yl)-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(pyridin-4-yl)-5-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepin-9-yl}-1,2,4-triazol-1-yl]acetic acid
• 别名: [3-pyridin-4-yl-5-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.6416996
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.1010859
• LogD (pH = 7.4): -2.4629266
• Log P: 0.5401024
• 摩尔折射率: 121.6356 cm^3
• 极化性: 32.907608 Å^3
• 极化表面积: 124.5 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: 8
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.49
• 极化表面积: 124.5 Å^2
• 可自由旋转的化学键: 4